Molecule SMILES: CC1C2CCN(C=O)C12
Rotational constants A, B, C (GHz): 2.74225, 1.3149, 1.14655
Dipole moment mu (Debye): 4.1493
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1160.9533
Zero-point vibrational energy (Hartree): 0.172206
Internal energy at 0 K (Hartree): -403.173008
Internal energy at 298.15 K (Hartree): -403.164266
Enthalpy at 298.15 K (Hartree): -403.163322
Free energy at 298.15 K (Hartree): -403.20717
Heat capacity at 298.15 K (cal/mol K): 32.121
Atomization energy at 0 K (kcal/mol): -1941.613874949
Atomization energy at 298.15 K (kcal/mol): -1953.9036387141
Atomization enthalpy at 298.15 K (kcal/mol): -1965.165542737
Atomization free energy at 298.15 K (kcal/mol): -1806.8023514251