Molecule SMILES: OCC1C2CC(=O)CN12
Rotational constants A, B, C (GHz): 2.52426, 1.41728, 1.19565
Dipole moment mu (Debye): 3.2807
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1093.3966
Zero-point vibrational energy (Hartree): 0.147808
Internal energy at 0 K (Hartree): -439.072777
Internal energy at 298.15 K (Hartree): -439.064555
Enthalpy at 298.15 K (Hartree): -439.063611
Free energy at 298.15 K (Hartree): -439.105918
Heat capacity at 298.15 K (cal/mol K): 31.194
Atomization energy at 0 K (kcal/mol): -1742.384787521
Atomization energy at 298.15 K (kcal/mol): -1753.2231229691
Atomization enthalpy at 298.15 K (kcal/mol): -1763.299034982
Atomization free energy at 298.15 K (kcal/mol): -1620.0475154081