Molecule SMILES: COCC(=N)OC
Rotational constants A, B, C (GHz): 4.40598, 1.74905, 1.51822
Dipole moment mu (Debye): 2.1624
Isotropic polarizability alpha (Bohr^3): 58.38
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 867.5163
Zero-point vibrational energy (Hartree): 0.135226
Internal energy at 0 K (Hartree): -362.897428
Internal energy at 298.15 K (Hartree): -362.889055
Enthalpy at 298.15 K (Hartree): -362.888111
Free energy at 298.15 K (Hartree): -362.931065
Heat capacity at 298.15 K (cal/mol K): 28.103
Atomization energy at 0 K (kcal/mol): -1440.047813776
Atomization energy at 298.15 K (kcal/mol): -1449.013034859
Atomization enthalpy at 298.15 K (kcal/mol): -1457.90420988
Atomization free energy at 298.15 K (kcal/mol): -1336.276022937