Molecule SMILES: CC12CC(OC=N)C1O2
Rotational constants A, B, C (GHz): 5.7479, 0.82827, 0.78717
Dipole moment mu (Debye): 5.0264
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1471.3664
Zero-point vibrational energy (Hartree): 0.145618
Internal energy at 0 K (Hartree): -439.043889
Internal energy at 298.15 K (Hartree): -439.034948
Enthalpy at 298.15 K (Hartree): -439.034004
Free energy at 298.15 K (Hartree): -439.078744
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1724.2573075291
Atomization energy at 298.15 K (kcal/mol): -1734.644464006
Atomization enthalpy at 298.15 K (kcal/mol): -1744.720376019
Atomization free energy at 298.15 K (kcal/mol): -1602.995585842