Molecule SMILES: CCC1CC(O)CO1
Rotational constants A, B, C (GHz): 3.44314, 1.46023, 1.3541
Dipole moment mu (Debye): 1.6958
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1035.5301
Zero-point vibrational energy (Hartree): 0.17708
Internal energy at 0 K (Hartree): -386.149921
Internal energy at 298.15 K (Hartree): -386.141311
Enthalpy at 298.15 K (Hartree): -386.140367
Free energy at 298.15 K (Hartree): -386.183313
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -1842.9029441951
Atomization energy at 298.15 K (kcal/mol): -1855.274911639
Atomization enthalpy at 298.15 K (kcal/mol): -1866.537443171
Atomization free energy at 298.15 K (kcal/mol): -1710.1019595071