Molecule SMILES: OC1CCC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.8682, 1.50387, 1.14049
Dipole moment mu (Debye): 4.18
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1072.9174
Zero-point vibrational energy (Hartree): 0.149039
Internal energy at 0 K (Hartree): -439.090649
Internal energy at 298.15 K (Hartree): -439.0827
Enthalpy at 298.15 K (Hartree): -439.081755
Free energy at 298.15 K (Hartree): -439.123178
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1753.5996283691
Atomization energy at 298.15 K (kcal/mol): -1764.6092737741
Atomization enthalpy at 298.15 K (kcal/mol): -1774.684558278
Atomization free energy at 298.15 K (kcal/mol): -1630.878320748