Molecule SMILES: C1CCC(C1)(CO)O
Rotational constants A, B, C (GHz): 3.75443, 1.45871, 1.3818
Dipole moment mu (Debye): 2.1435
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1002.2004
Zero-point vibrational energy (Hartree): 0.177772
Internal energy at 0 K (Hartree): -386.154689
Internal energy at 298.15 K (Hartree): -386.146264
Enthalpy at 298.15 K (Hartree): -386.14532
Free energy at 298.15 K (Hartree): -386.18756
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1845.8949071071
Atomization energy at 298.15 K (kcal/mol): -1858.382963716
Atomization enthalpy at 298.15 K (kcal/mol): -1869.645495248
Atomization free energy at 298.15 K (kcal/mol): -1712.76699023