Molecule SMILES: CCC1CC(C)(O)C1O
Rotational constants A, B, C (GHz): 2.5558, 1.14795, 1.00671
Dipole moment mu (Debye): 2.5896
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1344.7759
Zero-point vibrational energy (Hartree): 0.203434
Internal energy at 0 K (Hartree): -425.42607
Internal energy at 298.15 K (Hartree): -425.41556
Enthalpy at 298.15 K (Hartree): -425.414616
Free energy at 298.15 K (Hartree): -425.460993
Heat capacity at 298.15 K (cal/mol K): 39.731
Atomization energy at 0 K (kcal/mol): -2111.9982561741
Atomization energy at 298.15 K (kcal/mol): -2125.8442422591
Atomization enthalpy at 298.15 K (kcal/mol): -2138.8851342971
Atomization free energy at 298.15 K (kcal/mol): -1957.659907588