Molecule SMILES: CC12CCC(=NO)C1O2
Rotational constants A, B, C (GHz): 3.96287, 1.08515, 0.97055
Dipole moment mu (Debye): 1.9351
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1244.6411
Zero-point vibrational energy (Hartree): 0.146798
Internal energy at 0 K (Hartree): -439.049497
Internal energy at 298.15 K (Hartree): -439.041023
Enthalpy at 298.15 K (Hartree): -439.040078
Free energy at 298.15 K (Hartree): -439.082393
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1727.776378001
Atomization energy at 298.15 K (kcal/mol): -1738.4565811811
Atomization enthalpy at 298.15 K (kcal/mol): -1748.531865685
Atomization free energy at 298.15 K (kcal/mol): -1605.2853661831