Molecule SMILES: CC12CC(O1)C2CCO
Rotational constants A, B, C (GHz): 3.39741, 0.90834, 0.82168
Dipole moment mu (Debye): 2.4965
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1474.5651
Zero-point vibrational energy (Hartree): 0.180751
Internal energy at 0 K (Hartree): -424.158995
Internal energy at 298.15 K (Hartree): -424.149545
Enthalpy at 298.15 K (Hartree): -424.148601
Free energy at 298.15 K (Hartree): -424.193641
Heat capacity at 298.15 K (cal/mol K): 35.251
Atomization energy at 0 K (kcal/mol): -1944.7489099131
Atomization energy at 298.15 K (kcal/mol): -1957.48295005
Atomization enthalpy at 298.15 K (kcal/mol): -1969.337850078
Atomization free energy at 298.15 K (kcal/mol): -1803.607703106