Molecule SMILES: CC1OCC2(CC2)C1C
Rotational constants A, B, C (GHz): 2.77677, 1.32156, 1.12986
Dipole moment mu (Debye): 1.3908
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1219.374
Zero-point vibrational energy (Hartree): 0.20573
Internal energy at 0 K (Hartree): -388.29115
Internal energy at 298.15 K (Hartree): -388.281841
Enthalpy at 298.15 K (Hartree): -388.280897
Free energy at 298.15 K (Hartree): -388.324976
Heat capacity at 298.15 K (cal/mol K): 36.016
Atomization energy at 0 K (kcal/mol): -2164.0105946571
Atomization energy at 298.15 K (kcal/mol): -2178.61084656
Atomization enthalpy at 298.15 K (kcal/mol): -2191.651738598
Atomization free energy at 298.15 K (kcal/mol): -2009.23989237