Molecule SMILES: CC12CC(O)(C1)C(=N)O2
Rotational constants A, B, C (GHz): 2.91622, 1.60972, 1.24451
Dipole moment mu (Debye): 2.5432
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1035.7226
Zero-point vibrational energy (Hartree): 0.147786
Internal energy at 0 K (Hartree): -439.091663
Internal energy at 298.15 K (Hartree): -439.083768
Enthalpy at 298.15 K (Hartree): -439.082823
Free energy at 298.15 K (Hartree): -439.123413
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1754.2359224951
Atomization energy at 298.15 K (kcal/mol): -1765.2794533861
Atomization enthalpy at 298.15 K (kcal/mol): -1775.3547378901
Atomization free energy at 298.15 K (kcal/mol): -1631.0257853631