Molecule SMILES: OC1CC2C1OC2=N
Rotational constants A, B, C (GHz): 4.06181, 1.79733, 1.60188
Dipole moment mu (Debye): 1.6613
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 823.4852
Zero-point vibrational energy (Hartree): 0.119878
Internal energy at 0 K (Hartree): -399.776813
Internal energy at 298.15 K (Hartree): -399.770131
Enthalpy at 298.15 K (Hartree): -399.769187
Free energy at 298.15 K (Hartree): -399.807749
Heat capacity at 298.15 K (cal/mol K): 25.839
Atomization energy at 0 K (kcal/mol): -1460.8553847071
Atomization energy at 298.15 K (kcal/mol): -1469.993798274
Atomization enthalpy at 298.15 K (kcal/mol): -1478.291349781
Atomization free energy at 298.15 K (kcal/mol): -1359.632535426