Molecule SMILES: CC1C2OC1(C)C2=NO
Rotational constants A, B, C (GHz): 2.91239, 1.22503, 1.03239
Dipole moment mu (Debye): 1.7013
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1217.1711
Zero-point vibrational energy (Hartree): 0.144656
Internal energy at 0 K (Hartree): -438.970288
Internal energy at 298.15 K (Hartree): -438.961178
Enthalpy at 298.15 K (Hartree): -438.960234
Free energy at 298.15 K (Hartree): -439.003737
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -1678.0720176201
Atomization energy at 298.15 K (kcal/mol): -1688.3531250761
Atomization enthalpy at 298.15 K (kcal/mol): -1698.429037089
Atomization free energy at 298.15 K (kcal/mol): -1555.9280182791