Molecule SMILES: CC1C2OC2(C)C1=NO
Rotational constants A, B, C (GHz): 2.28959, 1.57092, 1.03381
Dipole moment mu (Debye): 1.7072
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1173.0001
Zero-point vibrational energy (Hartree): 0.144832
Internal energy at 0 K (Hartree): -439.010832
Internal energy at 298.15 K (Hartree): -439.001633
Enthalpy at 298.15 K (Hartree): -439.000688
Free energy at 298.15 K (Hartree): -439.044454
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1703.5137425161
Atomization energy at 298.15 K (kcal/mol): -1713.7390016711
Atomization enthalpy at 298.15 K (kcal/mol): -1723.814286175
Atomization free energy at 298.15 K (kcal/mol): -1581.478302232