Molecule SMILES: CC1NC1COCCO
Rotational constants A, B, C (GHz): 4.05697, 0.64003, 0.60282
Dipole moment mu (Debye): 3.1646
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1921.8663
Zero-point vibrational energy (Hartree): 0.192924
Internal energy at 0 K (Hartree): -441.443925
Internal energy at 298.15 K (Hartree): -441.433431
Enthalpy at 298.15 K (Hartree): -441.432487
Free energy at 298.15 K (Hartree): -441.481146
Heat capacity at 298.15 K (cal/mol K): 37.148
Atomization energy at 0 K (kcal/mol): -1974.598258025
Atomization energy at 298.15 K (kcal/mol): -1987.565104001
Atomization enthalpy at 298.15 K (kcal/mol): -2000.013000034
Atomization free energy at 298.15 K (kcal/mol): -1828.079299088