Molecule SMILES: COCC(C)(O)C1CN1
Rotational constants A, B, C (GHz): 3.1311, 0.96804, 0.88441
Dipole moment mu (Debye): 2.618
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1435.0054
Zero-point vibrational energy (Hartree): 0.192517
Internal energy at 0 K (Hartree): -441.448495
Internal energy at 298.15 K (Hartree): -441.438139
Enthalpy at 298.15 K (Hartree): -441.437194
Free energy at 298.15 K (Hartree): -441.483755
Heat capacity at 298.15 K (cal/mol K): 38.113
Atomization energy at 0 K (kcal/mol): -1977.4659741551
Atomization energy at 298.15 K (kcal/mol): -1990.5194163731
Atomization enthalpy at 298.15 K (kcal/mol): -2002.966684897
Atomization free energy at 298.15 K (kcal/mol): -1829.716470069