Molecule SMILES: CC12OC1COC2=N
Rotational constants A, B, C (GHz): 2.82546, 2.70661, 1.61693
Dipole moment mu (Debye): 3.1067
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 797.4971
Zero-point vibrational energy (Hartree): 0.1192
Internal energy at 0 K (Hartree): -399.801999
Internal energy at 298.15 K (Hartree): -399.795001
Enthalpy at 298.15 K (Hartree): -399.794057
Free energy at 298.15 K (Hartree): -399.833019
Heat capacity at 298.15 K (cal/mol K): 26.342
Atomization energy at 0 K (kcal/mol): -1476.6598263811
Atomization energy at 298.15 K (kcal/mol): -1485.599947104
Atomization enthalpy at 298.15 K (kcal/mol): -1493.897498611
Atomization free energy at 298.15 K (kcal/mol): -1375.489687856