Molecule SMILES: CC1(CN1)C(O)CCO
Rotational constants A, B, C (GHz): 3.14828, 0.87261, 0.75882
Dipole moment mu (Debye): 1.7111
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1559.4085
Zero-point vibrational energy (Hartree): 0.192944
Internal energy at 0 K (Hartree): -441.455347
Internal energy at 298.15 K (Hartree): -441.445017
Enthalpy at 298.15 K (Hartree): -441.444073
Free energy at 298.15 K (Hartree): -441.490892
Heat capacity at 298.15 K (cal/mol K): 38.284
Atomization energy at 0 K (kcal/mol): -1981.7656658231
Atomization energy at 298.15 K (kcal/mol): -1994.835423275
Atomization enthalpy at 298.15 K (kcal/mol): -2007.283319308
Atomization free energy at 298.15 K (kcal/mol): -1834.195001802