Molecule SMILES: CC12CC(C3CN13)C2O
Rotational constants A, B, C (GHz): 2.19954, 1.96818, 1.61543
Dipole moment mu (Debye): 2.0227
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 965.216
Zero-point vibrational energy (Hartree): 0.172583
Internal energy at 0 K (Hartree): -403.098978
Internal energy at 298.15 K (Hartree): -403.091433
Enthalpy at 298.15 K (Hartree): -403.090489
Free energy at 298.15 K (Hartree): -403.130284
Heat capacity at 298.15 K (cal/mol K): 31.668
Atomization energy at 0 K (kcal/mol): -1895.1593836791
Atomization energy at 298.15 K (kcal/mol): -1908.2002757171
Atomization enthalpy at 298.15 K (kcal/mol): -1919.46217974
Atomization free energy at 298.15 K (kcal/mol): -1758.5556944511