Molecule SMILES: CCC(C)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.22509, 1.07184, 0.99021
Dipole moment mu (Debye): 1.3349
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1432.4199
Zero-point vibrational energy (Hartree): 0.226437
Internal energy at 0 K (Hartree): -389.484702
Internal energy at 298.15 K (Hartree): -389.473545
Enthalpy at 298.15 K (Hartree): -389.4726
Free energy at 298.15 K (Hartree): -389.520514
Heat capacity at 298.15 K (cal/mol K): 41.912
Atomization energy at 0 K (kcal/mol): -2285.1235967111
Atomization energy at 298.15 K (kcal/mol): -2300.3413174701
Atomization enthalpy at 298.15 K (kcal/mol): -2314.567574009
Atomization free energy at 298.15 K (kcal/mol): -2118.2281655261