Molecule SMILES: OC1CC(C1)C1CCO1
Rotational constants A, B, C (GHz): 3.67246, 0.99598, 0.95718
Dipole moment mu (Debye): 2.9618
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1325.8463
Zero-point vibrational energy (Hartree): 0.182868
Internal energy at 0 K (Hartree): -424.192017
Internal energy at 298.15 K (Hartree): -424.183231
Enthalpy at 298.15 K (Hartree): -424.182287
Free energy at 298.15 K (Hartree): -424.225998
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -1965.4705121111
Atomization energy at 298.15 K (kcal/mol): -1978.621218224
Atomization enthalpy at 298.15 K (kcal/mol): -1990.476118252
Atomization free energy at 298.15 K (kcal/mol): -1823.9120118191