Molecule SMILES: CN=C1OCOC1C=O
Rotational constants A, B, C (GHz): 2.71723, 1.34294, 1.04676
Dipole moment mu (Debye): 1.5812
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1157.3683
Zero-point vibrational energy (Hartree): 0.122805
Internal energy at 0 K (Hartree): -475.030024
Internal energy at 298.15 K (Hartree): -475.021119
Enthalpy at 298.15 K (Hartree): -475.020175
Free energy at 298.15 K (Hartree): -475.064993
Heat capacity at 298.15 K (cal/mol K): 30.113
Atomization energy at 0 K (kcal/mol): -1579.2236623951
Atomization energy at 298.15 K (kcal/mol): -1587.855676199
Atomization enthalpy at 298.15 K (kcal/mol): -1596.745596202
Atomization free energy at 298.15 K (kcal/mol): -1471.148414834