Molecule SMILES: COCC1NC1(C)CO
Rotational constants A, B, C (GHz): 4.44764, 0.69161, 0.65392
Dipole moment mu (Debye): 2.4038
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1786.9093
Zero-point vibrational energy (Hartree): 0.191579
Internal energy at 0 K (Hartree): -441.440886
Internal energy at 298.15 K (Hartree): -441.429889
Enthalpy at 298.15 K (Hartree): -441.428945
Free energy at 298.15 K (Hartree): -441.477812
Heat capacity at 298.15 K (cal/mol K): 38.641
Atomization energy at 0 K (kcal/mol): -1972.691258174
Atomization energy at 298.15 K (kcal/mol): -1985.3424671231
Atomization enthalpy at 298.15 K (kcal/mol): -1997.790363156
Atomization free energy at 298.15 K (kcal/mol): -1825.987184082