Molecule SMILES: O=CN1C2CC(=O)CC12
Rotational constants A, B, C (GHz): 2.58634, 1.52147, 1.30139
Dipole moment mu (Debye): 4.2185
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1011.1104
Zero-point vibrational energy (Hartree): 0.124314
Internal energy at 0 K (Hartree): -437.910112
Internal energy at 298.15 K (Hartree): -437.902466
Enthalpy at 298.15 K (Hartree): -437.901522
Free energy at 298.15 K (Hartree): -437.942841
Heat capacity at 298.15 K (cal/mol K): 28.492
Atomization energy at 0 K (kcal/mol): -1640.6536559501
Atomization energy at 298.15 K (kcal/mol): -1650.076331094
Atomization enthalpy at 298.15 K (kcal/mol): -1658.966251097
Atomization free energy at 298.15 K (kcal/mol): -1531.428811901