Molecule SMILES: CCC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.36199, 2.10073, 2.00897
Dipole moment mu (Debye): 1.7381
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 734.8427
Zero-point vibrational energy (Hartree): 0.148106
Internal energy at 0 K (Hartree): -309.658574
Internal energy at 298.15 K (Hartree): -309.651808
Enthalpy at 298.15 K (Hartree): -309.650863
Free energy at 298.15 K (Hartree): -309.689207
Heat capacity at 298.15 K (cal/mol K): 25.842
Atomization energy at 0 K (kcal/mol): -1575.444803197
Atomization energy at 298.15 K (kcal/mol): -1586.3082390051
Atomization enthalpy at 298.15 K (kcal/mol): -1595.791782522
Atomization free energy at 298.15 K (kcal/mol): -1463.6666250271