Molecule SMILES: C1CCC2C3OC3C2C1
Rotational constants A, B, C (GHz): 2.75103, 1.6556, 1.3595
Dipole moment mu (Debye): 1.6813
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1034.9831
Zero-point vibrational energy (Hartree): 0.185731
Internal energy at 0 K (Hartree): -387.068452
Internal energy at 298.15 K (Hartree): -387.061122
Enthalpy at 298.15 K (Hartree): -387.060178
Free energy at 298.15 K (Hartree): -387.100115
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -2024.608215289
Atomization energy at 298.15 K (kcal/mol): -2038.6732020151
Atomization enthalpy at 298.15 K (kcal/mol): -2050.528102043
Atomization free energy at 298.15 K (kcal/mol): -1881.8511728071