Molecule SMILES: CN1CC(C1)(C=O)OC
Rotational constants A, B, C (GHz): 2.30586, 1.31091, 1.01404
Dipole moment mu (Debye): 1.1125
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1266.2236
Zero-point vibrational energy (Hartree): 0.167801
Internal energy at 0 K (Hartree): -440.249392
Internal energy at 298.15 K (Hartree): -440.239505
Enthalpy at 298.15 K (Hartree): -440.238561
Free energy at 298.15 K (Hartree): -440.284487
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1852.869669642
Atomization energy at 298.15 K (kcal/mol): -1864.4403080931
Atomization enthalpy at 298.15 K (kcal/mol): -1875.702212116
Atomization free energy at 298.15 K (kcal/mol): -1718.3875883431