Molecule SMILES: CC1C2C(O)C2OC1=N
Rotational constants A, B, C (GHz): 2.3143, 1.75823, 1.43251
Dipole moment mu (Debye): 3.0534
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 995.1344
Zero-point vibrational energy (Hartree): 0.147901
Internal energy at 0 K (Hartree): -439.083634
Internal energy at 298.15 K (Hartree): -439.075283
Enthalpy at 298.15 K (Hartree): -439.074339
Free energy at 298.15 K (Hartree): -439.116424
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1749.1976527341
Atomization energy at 298.15 K (kcal/mol): -1759.955039521
Atomization enthalpy at 298.15 K (kcal/mol): -1770.0309515341
Atomization free energy at 298.15 K (kcal/mol): -1626.640124962