Molecule SMILES: CCC1CCC1(O)CO
Rotational constants A, B, C (GHz): 3.05495, 0.98891, 0.90142
Dipole moment mu (Debye): 2.2162
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1429.472
Zero-point vibrational energy (Hartree): 0.204159
Internal energy at 0 K (Hartree): -425.418277
Internal energy at 298.15 K (Hartree): -425.407945
Enthalpy at 298.15 K (Hartree): -425.407
Free energy at 298.15 K (Hartree): -425.453327
Heat capacity at 298.15 K (cal/mol K): 38.851
Atomization energy at 0 K (kcal/mol): -2107.1080785371
Atomization energy at 298.15 K (kcal/mol): -2121.0657612241
Atomization enthalpy at 298.15 K (kcal/mol): -2134.106025753
Atomization free energy at 298.15 K (kcal/mol): -1952.8494235941