Molecule SMILES: CC1C2COC1C2=NO
Rotational constants A, B, C (GHz): 3.29246, 1.21776, 1.14354
Dipole moment mu (Debye): 1.5858
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1144.3004
Zero-point vibrational energy (Hartree): 0.147697
Internal energy at 0 K (Hartree): -439.008472
Internal energy at 298.15 K (Hartree): -439.000345
Enthalpy at 298.15 K (Hartree): -438.999401
Free energy at 298.15 K (Hartree): -439.040988
Heat capacity at 298.15 K (cal/mol K): 31.402
Atomization energy at 0 K (kcal/mol): -1702.0328212761
Atomization energy at 298.15 K (kcal/mol): -1712.930770079
Atomization enthalpy at 298.15 K (kcal/mol): -1723.006682092
Atomization free energy at 298.15 K (kcal/mol): -1579.3033560381