Molecule SMILES: CC1=CCC(C1)C(N)=O
Rotational constants A, B, C (GHz): 3.76746, 0.95533, 0.86835
Dipole moment mu (Debye): 3.2349
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1402.3783
Zero-point vibrational energy (Hartree): 0.170969
Internal energy at 0 K (Hartree): -403.209177
Internal energy at 298.15 K (Hartree): -403.19954
Enthalpy at 298.15 K (Hartree): -403.198596
Free energy at 298.15 K (Hartree): -403.244834
Heat capacity at 298.15 K (cal/mol K): 34.959
Atomization energy at 0 K (kcal/mol): -1964.3102479701
Atomization energy at 298.15 K (kcal/mol): -1976.0383911801
Atomization enthalpy at 298.15 K (kcal/mol): -1987.300295203
Atomization free energy at 298.15 K (kcal/mol): -1830.4368504011