Molecule SMILES: CCC1CC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.24234, 1.30036, 0.87071
Dipole moment mu (Debye): 5.988
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1347.4075
Zero-point vibrational energy (Hartree): 0.171366
Internal energy at 0 K (Hartree): -403.205656
Internal energy at 298.15 K (Hartree): -403.196324
Enthalpy at 298.15 K (Hartree): -403.19538
Free energy at 298.15 K (Hartree): -403.239968
Heat capacity at 298.15 K (cal/mol K): 35.145
Atomization energy at 0 K (kcal/mol): -1962.100788781
Atomization energy at 298.15 K (kcal/mol): -1974.0203222361
Atomization enthalpy at 298.15 K (kcal/mol): -1985.282226259
Atomization free energy at 298.15 K (kcal/mol): -1827.383391607