Molecule SMILES: CC1C(O)C1C(C)=NO
Rotational constants A, B, C (GHz): 2.3581, 1.17862, 1.08273
Dipole moment mu (Debye): 2.0293
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1261.6531
Zero-point vibrational energy (Hartree): 0.168072
Internal energy at 0 K (Hartree): -440.234841
Internal energy at 298.15 K (Hartree): -440.224586
Enthalpy at 298.15 K (Hartree): -440.223642
Free energy at 298.15 K (Hartree): -440.270527
Heat capacity at 298.15 K (cal/mol K): 37.284
Atomization energy at 0 K (kcal/mol): -1843.7387861831
Atomization energy at 298.15 K (kcal/mol): -1855.078501322
Atomization enthalpy at 298.15 K (kcal/mol): -1866.340405345
Atomization free energy at 298.15 K (kcal/mol): -1709.6275627031