Molecule SMILES: CC1C2C3CC3C1C2O
Rotational constants A, B, C (GHz): 2.58263, 1.67339, 1.29611
Dipole moment mu (Debye): 1.3239
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1060.9556
Zero-point vibrational energy (Hartree): 0.184402
Internal energy at 0 K (Hartree): -387.038633
Internal energy at 298.15 K (Hartree): -387.030725
Enthalpy at 298.15 K (Hartree): -387.029781
Free energy at 298.15 K (Hartree): -387.070462
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -2005.8965244181
Atomization energy at 298.15 K (kcal/mol): -2019.5988109421
Atomization enthalpy at 298.15 K (kcal/mol): -2031.45371097
Atomization free energy at 298.15 K (kcal/mol): -1863.2436484301