Molecule SMILES: COCC(=N)OC1CC1
Rotational constants A, B, C (GHz): 3.26031, 0.91829, 0.81166
Dipole moment mu (Debye): 2.1795
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1491.5933
Zero-point vibrational energy (Hartree): 0.169139
Internal energy at 0 K (Hartree): -440.254083
Internal energy at 298.15 K (Hartree): -440.244212
Enthalpy at 298.15 K (Hartree): -440.243268
Free energy at 298.15 K (Hartree): -440.290427
Heat capacity at 298.15 K (cal/mol K): 34.877
Atomization energy at 0 K (kcal/mol): -1855.813314361
Atomization energy at 298.15 K (kcal/mol): -1867.393992956
Atomization enthalpy at 298.15 K (kcal/mol): -1878.655896979
Atomization free energy at 298.15 K (kcal/mol): -1722.1149918031