Molecule SMILES: CC1OCC1CC1CC1
Rotational constants A, B, C (GHz): 3.38278, 0.89078, 0.77917
Dipole moment mu (Debye): 1.8499
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1553.3397
Zero-point vibrational energy (Hartree): 0.205513
Internal energy at 0 K (Hartree): -388.261424
Internal energy at 298.15 K (Hartree): -388.251817
Enthalpy at 298.15 K (Hartree): -388.250873
Free energy at 298.15 K (Hartree): -388.297038
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -2145.357262123
Atomization energy at 298.15 K (kcal/mol): -2159.770516344
Atomization enthalpy at 298.15 K (kcal/mol): -2172.811408382
Atomization free energy at 298.15 K (kcal/mol): -1991.708545928