Molecule SMILES: O=CC1CC1C1CCO1
Rotational constants A, B, C (GHz): 3.38705, 1.0318, 0.90456
Dipole moment mu (Debye): 4.8634
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1322.2302
Zero-point vibrational energy (Hartree): 0.158771
Internal energy at 0 K (Hartree): -423.002453
Internal energy at 298.15 K (Hartree): -422.993737
Enthalpy at 298.15 K (Hartree): -422.992793
Free energy at 298.15 K (Hartree): -423.036798
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1846.8600159491
Atomization energy at 298.15 K (kcal/mol): -1858.277542204
Atomization enthalpy at 298.15 K (kcal/mol): -1868.946450222
Atomization free energy at 298.15 K (kcal/mol): -1718.9008907051