Molecule SMILES: COCC1(CO)NC1C
Rotational constants A, B, C (GHz): 2.13067, 1.28649, 0.98539
Dipole moment mu (Debye): 1.8375
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1321.5977
Zero-point vibrational energy (Hartree): 0.192871
Internal energy at 0 K (Hartree): -441.445405
Internal energy at 298.15 K (Hartree): -441.434886
Enthalpy at 298.15 K (Hartree): -441.433942
Free energy at 298.15 K (Hartree): -441.481445
Heat capacity at 298.15 K (cal/mol K): 37.875
Atomization energy at 0 K (kcal/mol): -1975.5269713451
Atomization energy at 298.15 K (kcal/mol): -1988.4781295961
Atomization enthalpy at 298.15 K (kcal/mol): -2000.926025629
Atomization free energy at 298.15 K (kcal/mol): -1828.2669242791