Molecule SMILES: CC1CCC(=C1)C(N)=O
Rotational constants A, B, C (GHz): 3.45582, 1.01301, 0.81491
Dipole moment mu (Debye): 3.5627
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1426.5619
Zero-point vibrational energy (Hartree): 0.171395
Internal energy at 0 K (Hartree): -403.208765
Internal energy at 298.15 K (Hartree): -403.199382
Enthalpy at 298.15 K (Hartree): -403.198438
Free energy at 298.15 K (Hartree): -403.243211
Heat capacity at 298.15 K (cal/mol K): 34.839
Atomization energy at 0 K (kcal/mol): -1964.0517142621
Atomization energy at 298.15 K (kcal/mol): -1975.9392447581
Atomization enthalpy at 298.15 K (kcal/mol): -1987.201148781
Atomization free energy at 298.15 K (kcal/mol): -1829.4184032941