Molecule SMILES: CC1CC2(CO2)C1=NO
Rotational constants A, B, C (GHz): 2.41401, 1.39804, 0.98752
Dipole moment mu (Debye): 1.9047
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1214.8538
Zero-point vibrational energy (Hartree): 0.145464
Internal energy at 0 K (Hartree): -439.009616
Internal energy at 298.15 K (Hartree): -439.000621
Enthalpy at 298.15 K (Hartree): -438.999677
Free energy at 298.15 K (Hartree): -439.043612
Heat capacity at 298.15 K (cal/mol K): 33.378
Atomization energy at 0 K (kcal/mol): -1702.7506915721
Atomization energy at 298.15 K (kcal/mol): -1713.1039625631
Atomization enthalpy at 298.15 K (kcal/mol): -1723.1798745761
Atomization free energy at 298.15 K (kcal/mol): -1580.949939654