Molecule SMILES: CC(O)C1(C)CC2CC12
Rotational constants A, B, C (GHz): 2.54787, 1.29189, 1.2032
Dipole moment mu (Debye): 1.4829
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1204.8407
Zero-point vibrational energy (Hartree): 0.204612
Internal energy at 0 K (Hartree): -388.263103
Internal energy at 298.15 K (Hartree): -388.253515
Enthalpy at 298.15 K (Hartree): -388.252571
Free energy at 298.15 K (Hartree): -388.296814
Heat capacity at 298.15 K (cal/mol K): 37.718
Atomization energy at 0 K (kcal/mol): -2146.4108497341
Atomization energy at 298.15 K (kcal/mol): -2160.836026626
Atomization enthalpy at 298.15 K (kcal/mol): -2173.876918664
Atomization free energy at 298.15 K (kcal/mol): -1991.567983912