Molecule SMILES: COC1CCC1CO
Rotational constants A, B, C (GHz): 3.48223, 1.33583, 1.06419
Dipole moment mu (Debye): 1.3116
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1155.9088
Zero-point vibrational energy (Hartree): 0.176097
Internal energy at 0 K (Hartree): -386.111577
Internal energy at 298.15 K (Hartree): -386.102485
Enthalpy at 298.15 K (Hartree): -386.101541
Free energy at 298.15 K (Hartree): -386.145517
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -1818.8417390991
Atomization energy at 298.15 K (kcal/mol): -1830.9112472051
Atomization enthalpy at 298.15 K (kcal/mol): -1842.173778737
Atomization free energy at 298.15 K (kcal/mol): -1686.384629343