Molecule SMILES: CC1C2CC2NCC1=O
Rotational constants A, B, C (GHz): 2.29897, 1.77835, 1.14302
Dipole moment mu (Debye): 3.2192
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1105.3977
Zero-point vibrational energy (Hartree): 0.172067
Internal energy at 0 K (Hartree): -403.15148
Internal energy at 298.15 K (Hartree): -403.143031
Enthalpy at 298.15 K (Hartree): -403.142087
Free energy at 298.15 K (Hartree): -403.1849
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -1928.104861197
Atomization energy at 298.15 K (kcal/mol): -1940.5784850991
Atomization enthalpy at 298.15 K (kcal/mol): -1951.840389122
Atomization free energy at 298.15 K (kcal/mol): -1792.8277259951