Molecule SMILES: CC1=CC(CC1)NC=O
Rotational constants A, B, C (GHz): 4.20214, 0.83048, 0.75653
Dipole moment mu (Debye): 4.0257
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1545.5581
Zero-point vibrational energy (Hartree): 0.171417
Internal energy at 0 K (Hartree): -403.19945
Internal energy at 298.15 K (Hartree): -403.190195
Enthalpy at 298.15 K (Hartree): -403.189251
Free energy at 298.15 K (Hartree): -403.23443
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1958.2064679271
Atomization energy at 298.15 K (kcal/mol): -1970.1743195751
Atomization enthalpy at 298.15 K (kcal/mol): -1981.436223598
Atomization free energy at 298.15 K (kcal/mol): -1823.9082467651