Molecule SMILES: C1OC1C1CCC1
Rotational constants A, B, C (GHz): 7.09898, 1.61414, 1.42137
Dipole moment mu (Debye): 1.7979
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3485
Electronic spatial extent r2 (Bohr^2): 872.723
Zero-point vibrational energy (Hartree): 0.149025
Internal energy at 0 K (Hartree): -309.683546
Internal energy at 298.15 K (Hartree): -309.676732
Enthalpy at 298.15 K (Hartree): -309.675788
Free energy at 298.15 K (Hartree): -309.71472
Heat capacity at 298.15 K (cal/mol K): 25.143
Atomization energy at 0 K (kcal/mol): -1591.114957945
Atomization energy at 298.15 K (kcal/mol): -1601.948273321
Atomization enthalpy at 298.15 K (kcal/mol): -1611.432444347
Atomization free energy at 298.15 K (kcal/mol): -1479.676262144