Molecule SMILES: CC(=N)OC1=COC=C1
Rotational constants A, B, C (GHz): 4.88176, 0.99781, 0.83789
Dipole moment mu (Debye): 2.0966
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1326.046
Zero-point vibrational energy (Hartree): 0.124123
Internal energy at 0 K (Hartree): -437.911158
Internal energy at 298.15 K (Hartree): -437.902855
Enthalpy at 298.15 K (Hartree): -437.901911
Free energy at 298.15 K (Hartree): -437.945986
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1641.310030364
Atomization energy at 298.15 K (kcal/mol): -1650.320432095
Atomization enthalpy at 298.15 K (kcal/mol): -1659.210352098
Atomization free energy at 298.15 K (kcal/mol): -1533.402327706