Molecule SMILES: CC(C)C1(O)CC2CC12
Rotational constants A, B, C (GHz): 2.5934, 1.31022, 1.20146
Dipole moment mu (Debye): 1.1355
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1203.9755
Zero-point vibrational energy (Hartree): 0.204342
Internal energy at 0 K (Hartree): -388.2669
Internal energy at 298.15 K (Hartree): -388.257301
Enthalpy at 298.15 K (Hartree): -388.256357
Free energy at 298.15 K (Hartree): -388.300554
Heat capacity at 298.15 K (cal/mol K): 37.812
Atomization energy at 0 K (kcal/mol): -2148.7935014071
Atomization energy at 298.15 K (kcal/mol): -2163.2117757
Atomization enthalpy at 298.15 K (kcal/mol): -2176.252667738
Atomization free energy at 298.15 K (kcal/mol): -1993.914867572