Molecule SMILES: CN1CC(C2CO2)C1=O
Rotational constants A, B, C (GHz): 3.67116, 1.01627, 0.84352
Dipole moment mu (Debye): 2.4415
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1362.1118
Zero-point vibrational energy (Hartree): 0.146969
Internal energy at 0 K (Hartree): -439.080883
Internal energy at 298.15 K (Hartree): -439.071841
Enthalpy at 298.15 K (Hartree): -439.070896
Free energy at 298.15 K (Hartree): -439.11573
Heat capacity at 298.15 K (cal/mol K): 31.569
Atomization energy at 0 K (kcal/mol): -1747.471375475
Atomization energy at 298.15 K (kcal/mol): -1757.7951535431
Atomization enthalpy at 298.15 K (kcal/mol): -1767.870438047
Atomization free energy at 298.15 K (kcal/mol): -1626.204633716