Molecule SMILES: CC1C2C(O)C1C2=NO
Rotational constants A, B, C (GHz): 3.24951, 1.11892, 0.98045
Dipole moment mu (Debye): 1.4534
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1244.5643
Zero-point vibrational energy (Hartree): 0.146119
Internal energy at 0 K (Hartree): -438.972808
Internal energy at 298.15 K (Hartree): -438.963952
Enthalpy at 298.15 K (Hartree): -438.963008
Free energy at 298.15 K (Hartree): -439.005964
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -1679.6533403001
Atomization energy at 298.15 K (kcal/mol): -1690.093835042
Atomization enthalpy at 298.15 K (kcal/mol): -1700.169747055
Atomization free energy at 298.15 K (kcal/mol): -1557.3254808221