Molecule SMILES: CCC1CC1(O)CO
Rotational constants A, B, C (GHz): 5.00575, 1.05143, 0.99463
Dipole moment mu (Debye): 1.9832
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1254.6095
Zero-point vibrational energy (Hartree): 0.175076
Internal energy at 0 K (Hartree): -386.124189
Internal energy at 298.15 K (Hartree): -386.114685
Enthalpy at 298.15 K (Hartree): -386.113741
Free energy at 298.15 K (Hartree): -386.158197
Heat capacity at 298.15 K (cal/mol K): 34.912
Atomization energy at 0 K (kcal/mol): -1826.7558826071
Atomization energy at 298.15 K (kcal/mol): -1838.5668570051
Atomization enthalpy at 298.15 K (kcal/mol): -1849.829388537
Atomization free energy at 298.15 K (kcal/mol): -1694.341443463