Molecule SMILES: CN1C=C2COC2C1=O
Rotational constants A, B, C (GHz): 3.33172, 1.49887, 1.10301
Dipole moment mu (Debye): 3.9788
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1069.6216
Zero-point vibrational energy (Hartree): 0.12497
Internal energy at 0 K (Hartree): -437.865555
Internal energy at 298.15 K (Hartree): -437.857798
Enthalpy at 298.15 K (Hartree): -437.856854
Free energy at 298.15 K (Hartree): -437.89799
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1612.693737437
Atomization energy at 298.15 K (kcal/mol): -1622.046759082
Atomization enthalpy at 298.15 K (kcal/mol): -1630.936679085
Atomization free energy at 298.15 K (kcal/mol): -1503.284405742