Molecule SMILES: CN1C2CC2C(=O)C1=O
Rotational constants A, B, C (GHz): 2.32058, 1.94172, 1.15576
Dipole moment mu (Debye): 5.9528
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1032.1485
Zero-point vibrational energy (Hartree): 0.124737
Internal energy at 0 K (Hartree): -437.921522
Internal energy at 298.15 K (Hartree): -437.913575
Enthalpy at 298.15 K (Hartree): -437.912631
Free energy at 298.15 K (Hartree): -437.954151
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1647.81353364
Atomization energy at 298.15 K (kcal/mol): -1657.047328575
Atomization enthalpy at 298.15 K (kcal/mol): -1665.937248578
Atomization free energy at 298.15 K (kcal/mol): -1538.5259386911