Molecule SMILES: CN1CC(O)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.59967, 1.51596, 0.99157
Dipole moment mu (Debye): 4.1755
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1141.7077
Zero-point vibrational energy (Hartree): 0.123884
Internal energy at 0 K (Hartree): -475.067819
Internal energy at 298.15 K (Hartree): -475.059109
Enthalpy at 298.15 K (Hartree): -475.058165
Free energy at 298.15 K (Hartree): -475.101445
Heat capacity at 298.15 K (cal/mol K): 31.103
Atomization energy at 0 K (kcal/mol): -1602.94036505
Atomization energy at 298.15 K (kcal/mol): -1611.694743109
Atomization enthalpy at 298.15 K (kcal/mol): -1620.584663112
Atomization free energy at 298.15 K (kcal/mol): -1494.022372902