Molecule SMILES: CC(C)C1CC2CC12O
Rotational constants A, B, C (GHz): 2.4854, 1.29411, 1.01468
Dipole moment mu (Debye): 1.1654
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1291.9063
Zero-point vibrational energy (Hartree): 0.204165
Internal energy at 0 K (Hartree): -388.266852
Internal energy at 298.15 K (Hartree): -388.256996
Enthalpy at 298.15 K (Hartree): -388.256051
Free energy at 298.15 K (Hartree): -388.301229
Heat capacity at 298.15 K (cal/mol K): 37.912
Atomization energy at 0 K (kcal/mol): -2148.763380975
Atomization energy at 298.15 K (kcal/mol): -2163.0203854551
Atomization enthalpy at 298.15 K (kcal/mol): -2176.060649984
Atomization free energy at 298.15 K (kcal/mol): -1994.3384361471