Molecule SMILES: CCC1CC(O1)C1CO1
Rotational constants A, B, C (GHz): 3.72955, 0.94924, 0.86771
Dipole moment mu (Debye): 1.5132
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1430.1752
Zero-point vibrational energy (Hartree): 0.18174
Internal energy at 0 K (Hartree): -424.192776
Internal energy at 298.15 K (Hartree): -424.183589
Enthalpy at 298.15 K (Hartree): -424.182645
Free energy at 298.15 K (Hartree): -424.227496
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -1965.9467914421
Atomization energy at 298.15 K (kcal/mol): -1978.845866446
Atomization enthalpy at 298.15 K (kcal/mol): -1990.700766474
Atomization free energy at 298.15 K (kcal/mol): -1824.852020301