Molecule SMILES: COCC1NC1C(C)O
Rotational constants A, B, C (GHz): 3.76499, 0.7836, 0.71392
Dipole moment mu (Debye): 2.0195
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1677.1361
Zero-point vibrational energy (Hartree): 0.192748
Internal energy at 0 K (Hartree): -441.446201
Internal energy at 298.15 K (Hartree): -441.435818
Enthalpy at 298.15 K (Hartree): -441.434874
Free energy at 298.15 K (Hartree): -441.482325
Heat capacity at 298.15 K (cal/mol K): 37.45
Atomization energy at 0 K (kcal/mol): -1976.026468509
Atomization energy at 298.15 K (kcal/mol): -1989.062967984
Atomization enthalpy at 298.15 K (kcal/mol): -2001.510864017
Atomization free energy at 298.15 K (kcal/mol): -1828.819132199