Molecule SMILES: COC1CCC1C1CO1
Rotational constants A, B, C (GHz): 2.81196, 1.19124, 0.99537
Dipole moment mu (Debye): 1.7352
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1287.0969
Zero-point vibrational energy (Hartree): 0.18175
Internal energy at 0 K (Hartree): -424.178597
Internal energy at 298.15 K (Hartree): -424.169403
Enthalpy at 298.15 K (Hartree): -424.168459
Free energy at 298.15 K (Hartree): -424.213088
Heat capacity at 298.15 K (cal/mol K): 33.751
Atomization energy at 0 K (kcal/mol): -1957.0493413311
Atomization energy at 298.15 K (kcal/mol): -1969.9440237721
Atomization enthalpy at 298.15 K (kcal/mol): -1981.7989238
Atomization free energy at 298.15 K (kcal/mol): -1815.8108706291