Molecule SMILES: CC1(CNCC(=O)O1)C
Rotational constants A, B, C (GHz): 2.39552, 1.4745, 1.16236
Dipole moment mu (Debye): 4.024
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1146.3248
Zero-point vibrational energy (Hartree): 0.170896
Internal energy at 0 K (Hartree): -440.326312
Internal energy at 298.15 K (Hartree): -440.317299
Enthalpy at 298.15 K (Hartree): -440.316355
Free energy at 298.15 K (Hartree): -440.359907
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -1901.137661922
Atomization energy at 298.15 K (kcal/mol): -1913.2567432391
Atomization enthalpy at 298.15 K (kcal/mol): -1924.518647262
Atomization free energy at 298.15 K (kcal/mol): -1765.7143171231