Molecule SMILES: CC1N2CC(O)(C2)C1=O
Rotational constants A, B, C (GHz): 2.52985, 1.78277, 1.30022
Dipole moment mu (Debye): 1.1307
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1008.947
Zero-point vibrational energy (Hartree): 0.14818
Internal energy at 0 K (Hartree): -439.069888
Internal energy at 298.15 K (Hartree): -439.061991
Enthalpy at 298.15 K (Hartree): -439.061047
Free energy at 298.15 K (Hartree): -439.101918
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1740.57191402
Atomization energy at 298.15 K (kcal/mol): -1751.614189893
Atomization enthalpy at 298.15 K (kcal/mol): -1761.690101906
Atomization free energy at 298.15 K (kcal/mol): -1617.537479408