Molecule SMILES: CCC1=CCC(=O)NC1
Rotational constants A, B, C (GHz): 4.01562, 0.94553, 0.81946
Dipole moment mu (Debye): 4.0215
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1437.149
Zero-point vibrational energy (Hartree): 0.172026
Internal energy at 0 K (Hartree): -403.20631
Internal energy at 298.15 K (Hartree): -403.197128
Enthalpy at 298.15 K (Hartree): -403.196184
Free energy at 298.15 K (Hartree): -403.241367
Heat capacity at 298.15 K (cal/mol K): 33.522
Atomization energy at 0 K (kcal/mol): -1962.511179667
Atomization energy at 298.15 K (kcal/mol): -1974.5248394721
Atomization enthalpy at 298.15 K (kcal/mol): -1985.786743495
Atomization free energy at 298.15 K (kcal/mol): -1828.2612766981