Molecule SMILES: COCC(=N)OC(C)C
Rotational constants A, B, C (GHz): 2.56827, 0.97983, 0.81515
Dipole moment mu (Debye): 2.4075
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1529.4004
Zero-point vibrational energy (Hartree): 0.191275
Internal energy at 0 K (Hartree): -441.483481
Internal energy at 298.15 K (Hartree): -441.472482
Enthalpy at 298.15 K (Hartree): -441.471537
Free energy at 298.15 K (Hartree): -441.520653
Heat capacity at 298.15 K (cal/mol K): 38.706
Atomization energy at 0 K (kcal/mol): -1999.420004029
Atomization energy at 298.15 K (kcal/mol): -2012.0699579601
Atomization enthalpy at 298.15 K (kcal/mol): -2024.517226484
Atomization free energy at 298.15 K (kcal/mol): -1852.870297151