Molecule SMILES: CC1C=CCC(=O)N1C
Rotational constants A, B, C (GHz): 2.09877, 1.82423, 1.08042
Dipole moment mu (Debye): 3.5215
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1155.4337
Zero-point vibrational energy (Hartree): 0.171547
Internal energy at 0 K (Hartree): -403.199642
Internal energy at 298.15 K (Hartree): -403.190568
Enthalpy at 298.15 K (Hartree): -403.189624
Free energy at 298.15 K (Hartree): -403.233794
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -1958.326949655
Atomization energy at 298.15 K (kcal/mol): -1970.4083804321
Atomization enthalpy at 298.15 K (kcal/mol): -1981.670284455
Atomization free energy at 298.15 K (kcal/mol): -1823.5091510411