Molecule SMILES: CC1OC2C1CC2=NO
Rotational constants A, B, C (GHz): 3.4963, 1.08383, 1.02231
Dipole moment mu (Debye): 2.0359
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1231.5598
Zero-point vibrational energy (Hartree): 0.146607
Internal energy at 0 K (Hartree): -439.0075
Internal energy at 298.15 K (Hartree): -438.999095
Enthalpy at 298.15 K (Hartree): -438.998151
Free energy at 298.15 K (Hartree): -439.04081
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1701.4228825281
Atomization energy at 298.15 K (kcal/mol): -1712.1463838291
Atomization enthalpy at 298.15 K (kcal/mol): -1722.222295842
Atomization free energy at 298.15 K (kcal/mol): -1579.1916594361