Molecule SMILES: CC1OC2CC2C1=NO
Rotational constants A, B, C (GHz): 2.7467, 1.47407, 1.13679
Dipole moment mu (Debye): 0.7367
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1101.1078
Zero-point vibrational energy (Hartree): 0.146958
Internal energy at 0 K (Hartree): -439.03349
Internal energy at 298.15 K (Hartree): -439.025137
Enthalpy at 298.15 K (Hartree): -439.024193
Free energy at 298.15 K (Hartree): -439.066209
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1717.7318414381
Atomization energy at 298.15 K (kcal/mol): -1728.487973207
Atomization enthalpy at 298.15 K (kcal/mol): -1738.56388522
Atomization free energy at 298.15 K (kcal/mol): -1595.1297605271