Molecule SMILES: CN1CC(=O)C12CC2
Rotational constants A, B, C (GHz): 2.71576, 2.28709, 1.4359
Dipole moment mu (Debye): 2.6695
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 896.771
Zero-point vibrational energy (Hartree): 0.140897
Internal energy at 0 K (Hartree): -363.837011
Internal energy at 298.15 K (Hartree): -363.829212
Enthalpy at 298.15 K (Hartree): -363.828268
Free energy at 298.15 K (Hartree): -363.869024
Heat capacity at 298.15 K (cal/mol K): 29.22
Atomization energy at 0 K (kcal/mol): -1634.963404338
Atomization energy at 298.15 K (kcal/mol): -1645.178623349
Atomization enthalpy at 298.15 K (kcal/mol): -1654.662166866
Atomization free energy at 298.15 K (kcal/mol): -1521.30144415