Molecule SMILES: O=CC1CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.62993, 1.17065, 0.97617
Dipole moment mu (Debye): 1.6319
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1161.396
Zero-point vibrational energy (Hartree): 0.124073
Internal energy at 0 K (Hartree): -437.89654
Internal energy at 298.15 K (Hartree): -437.88875
Enthalpy at 298.15 K (Hartree): -437.887806
Free energy at 298.15 K (Hartree): -437.929719
Heat capacity at 298.15 K (cal/mol K): 28.701
Atomization energy at 0 K (kcal/mol): -1632.1371038021
Atomization energy at 298.15 K (kcal/mol): -1641.4694176501
Atomization enthalpy at 298.15 K (kcal/mol): -1650.359337653
Atomization free energy at 298.15 K (kcal/mol): -1523.1946388031