Molecule SMILES: CC1(O)C2CC(=NO)C12
Rotational constants A, B, C (GHz): 3.81177, 1.00903, 0.98097
Dipole moment mu (Debye): 0.8171
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1259.2376
Zero-point vibrational energy (Hartree): 0.145283
Internal energy at 0 K (Hartree): -439.00922
Internal energy at 298.15 K (Hartree): -439.000303
Enthalpy at 298.15 K (Hartree): -438.999358
Free energy at 298.15 K (Hartree): -439.04237
Heat capacity at 298.15 K (cal/mol K): 34.438
Atomization energy at 0 K (kcal/mol): -1702.5021980081
Atomization energy at 298.15 K (kcal/mol): -1712.9044147011
Atomization enthalpy at 298.15 K (kcal/mol): -1722.979699205
Atomization free energy at 298.15 K (kcal/mol): -1580.1705734761