Molecule SMILES: CC(C)C1CCC1(C)O
Rotational constants A, B, C (GHz): 2.23964, 1.26603, 1.01224
Dipole moment mu (Debye): 1.3454
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1350.1784
Zero-point vibrational energy (Hartree): 0.226808
Internal energy at 0 K (Hartree): -389.496104
Internal energy at 298.15 K (Hartree): -389.485445
Enthalpy at 298.15 K (Hartree): -389.484501
Free energy at 298.15 K (Hartree): -389.530927
Heat capacity at 298.15 K (cal/mol K): 41.088
Atomization energy at 0 K (kcal/mol): -2292.2784543291
Atomization energy at 298.15 K (kcal/mol): -2307.8086745701
Atomization enthalpy at 298.15 K (kcal/mol): -2322.035558618
Atomization free energy at 298.15 K (kcal/mol): -2124.7624167431