Molecule SMILES: CCN1C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.2713, 1.57019, 1.116
Dipole moment mu (Debye): 3.6767
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1168.187
Zero-point vibrational energy (Hartree): 0.171747
Internal energy at 0 K (Hartree): -403.16147
Internal energy at 298.15 K (Hartree): -403.152769
Enthalpy at 298.15 K (Hartree): -403.151825
Free energy at 298.15 K (Hartree): -403.195519
Heat capacity at 298.15 K (cal/mol K): 32.25
Atomization energy at 0 K (kcal/mol): -1934.373676107
Atomization energy at 298.15 K (kcal/mol): -1946.689167741
Atomization enthalpy at 298.15 K (kcal/mol): -1957.951071764
Atomization free energy at 298.15 K (kcal/mol): -1799.491244066