Molecule SMILES: CC1C(O)C(C)C11CO1
Rotational constants A, B, C (GHz): 1.92428, 1.79349, 1.14024
Dipole moment mu (Debye): 2.0871
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1158.8033
Zero-point vibrational energy (Hartree): 0.180471
Internal energy at 0 K (Hartree): -424.197514
Internal energy at 298.15 K (Hartree): -424.187893
Enthalpy at 298.15 K (Hartree): -424.186949
Free energy at 298.15 K (Hartree): -424.231555
Heat capacity at 298.15 K (cal/mol K): 36.349
Atomization energy at 0 K (kcal/mol): -1968.9199290841
Atomization energy at 298.15 K (kcal/mol): -1981.546665182
Atomization enthalpy at 298.15 K (kcal/mol): -1993.40156521
Atomization free energy at 298.15 K (kcal/mol): -1827.399079332