Molecule SMILES: CC1C2CC1OC(=N)O2
Rotational constants A, B, C (GHz): 3.67133, 1.33225, 1.26107
Dipole moment mu (Debye): 4.8605
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1064.2578
Zero-point vibrational energy (Hartree): 0.149015
Internal energy at 0 K (Hartree): -439.086429
Internal energy at 298.15 K (Hartree): -439.078899
Enthalpy at 298.15 K (Hartree): -439.077955
Free energy at 298.15 K (Hartree): -439.118366
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1750.9515403891
Atomization energy at 298.15 K (kcal/mol): -1762.224112065
Atomization enthalpy at 298.15 K (kcal/mol): -1772.300024078
Atomization free energy at 298.15 K (kcal/mol): -1627.85874744