Molecule SMILES: CC(C)C1(C)C(C)C1O
Rotational constants A, B, C (GHz): 1.89927, 1.31033, 1.21985
Dipole moment mu (Debye): 1.3817
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1293.8563
Zero-point vibrational energy (Hartree): 0.226006
Internal energy at 0 K (Hartree): -389.486
Internal energy at 298.15 K (Hartree): -389.474628
Enthalpy at 298.15 K (Hartree): -389.473684
Free energy at 298.15 K (Hartree): -389.521611
Heat capacity at 298.15 K (cal/mol K): 42.601
Atomization energy at 0 K (kcal/mol): -2285.9381033931
Atomization energy at 298.15 K (kcal/mol): -2301.0209097171
Atomization enthalpy at 298.15 K (kcal/mol): -2315.247793765
Atomization free energy at 298.15 K (kcal/mol): -2118.9165428991