Molecule SMILES: CC1CC2OC1C2=NO
Rotational constants A, B, C (GHz): 2.61913, 1.38538, 1.1824
Dipole moment mu (Debye): 1.5024
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1117.6833
Zero-point vibrational energy (Hartree): 0.147587
Internal energy at 0 K (Hartree): -439.01201
Internal energy at 298.15 K (Hartree): -439.003886
Enthalpy at 298.15 K (Hartree): -439.002942
Free energy at 298.15 K (Hartree): -439.044603
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1704.2529481181
Atomization energy at 298.15 K (kcal/mol): -1715.1527794481
Atomization enthalpy at 298.15 K (kcal/mol): -1725.2286914611
Atomization free energy at 298.15 K (kcal/mol): -1581.571801073