Molecule SMILES: OC12CC1C1C2OC1=N
Rotational constants A, B, C (GHz): 4.01005, 1.34143, 1.23524
Dipole moment mu (Debye): 2.3655
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1014.41
Zero-point vibrational energy (Hartree): 0.124368
Internal energy at 0 K (Hartree): -437.831253
Internal energy at 298.15 K (Hartree): -437.823969
Enthalpy at 298.15 K (Hartree): -437.823025
Free energy at 298.15 K (Hartree): -437.862754
Heat capacity at 298.15 K (cal/mol K): 29.034
Atomization energy at 0 K (kcal/mol): -1591.1689237191
Atomization energy at 298.15 K (kcal/mol): -1600.8187571211
Atomization enthalpy at 298.15 K (kcal/mol): -1609.708677124
Atomization free energy at 298.15 K (kcal/mol): -1481.1734986181