Molecule SMILES: OCC1OC(=N)C=C1
Rotational constants A, B, C (GHz): 4.17685, 1.54756, 1.20337
Dipole moment mu (Debye): 2.1934
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 964.856
Zero-point vibrational energy (Hartree): 0.119905
Internal energy at 0 K (Hartree): -399.817243
Internal energy at 298.15 K (Hartree): -399.810074
Enthalpy at 298.15 K (Hartree): -399.80913
Free energy at 298.15 K (Hartree): -399.848915
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1486.2255735771
Atomization energy at 298.15 K (kcal/mol): -1495.058390261
Atomization enthalpy at 298.15 K (kcal/mol): -1503.355941768
Atomization free energy at 298.15 K (kcal/mol): -1385.46457092