Molecule SMILES: NC(=O)C1CCC=CC1
Rotational constants A, B, C (GHz): 3.32867, 1.07982, 0.94632
Dipole moment mu (Debye): 3.4103
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1296.1459
Zero-point vibrational energy (Hartree): 0.172352
Internal energy at 0 K (Hartree): -403.207181
Internal energy at 298.15 K (Hartree): -403.198031
Enthalpy at 298.15 K (Hartree): -403.197087
Free energy at 298.15 K (Hartree): -403.242168
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1963.057740006
Atomization energy at 298.15 K (kcal/mol): -1975.091480099
Atomization enthalpy at 298.15 K (kcal/mol): -1986.353384122
Atomization free energy at 298.15 K (kcal/mol): -1828.763911407