Molecule SMILES: CC(C)C1C(C)C1(C)O
Rotational constants A, B, C (GHz): 1.98863, 1.24113, 0.98689
Dipole moment mu (Debye): 1.431
Isotropic polarizability alpha (Bohr^3): 89.42
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1400.7605
Zero-point vibrational energy (Hartree): 0.225538
Internal energy at 0 K (Hartree): -389.489872
Internal energy at 298.15 K (Hartree): -389.478426
Enthalpy at 298.15 K (Hartree): -389.477482
Free energy at 298.15 K (Hartree): -389.525704
Heat capacity at 298.15 K (cal/mol K): 42.804
Atomization energy at 0 K (kcal/mol): -2288.3678182411
Atomization energy at 298.15 K (kcal/mol): -2303.4041888991
Atomization enthalpy at 298.15 K (kcal/mol): -2317.631072947
Atomization free energy at 298.15 K (kcal/mol): -2121.4849372361