Molecule SMILES: CC(C)(C1=CCCC1)O
Rotational constants A, B, C (GHz): 2.88935, 1.12102, 1.00047
Dipole moment mu (Debye): 1.4211
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1338.7705
Zero-point vibrational energy (Hartree): 0.204663
Internal energy at 0 K (Hartree): -388.315085
Internal energy at 298.15 K (Hartree): -388.30513
Enthalpy at 298.15 K (Hartree): -388.304186
Free energy at 298.15 K (Hartree): -388.349626
Heat capacity at 298.15 K (cal/mol K): 38.133
Atomization energy at 0 K (kcal/mol): -2179.0300225721
Atomization energy at 298.15 K (kcal/mol): -2193.224903661
Atomization enthalpy at 298.15 K (kcal/mol): -2206.265795699
Atomization free energy at 298.15 K (kcal/mol): -2024.70798922