Molecule SMILES: CC12OC=NC1C2O
Rotational constants A, B, C (GHz): 2.94489, 2.45069, 1.90016
Dipole moment mu (Debye): 1.2734
Isotropic polarizability alpha (Bohr^3): 60.29
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 760.9294
Zero-point vibrational energy (Hartree): 0.118579
Internal energy at 0 K (Hartree): -399.789827
Internal energy at 298.15 K (Hartree): -399.782442
Enthalpy at 298.15 K (Hartree): -399.781497
Free energy at 298.15 K (Hartree): -399.821386
Heat capacity at 298.15 K (cal/mol K): 27.117
Atomization energy at 0 K (kcal/mol): -1469.021786833
Atomization energy at 298.15 K (kcal/mol): -1477.719061573
Atomization enthalpy at 298.15 K (kcal/mol): -1486.015985571
Atomization free energy at 298.15 K (kcal/mol): -1368.189875659