Molecule SMILES: CC1C2COC3CC2C13
Rotational constants A, B, C (GHz): 2.73655, 1.8182, 1.62906
Dipole moment mu (Debye): 1.3482
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 958.0988
Zero-point vibrational energy (Hartree): 0.185578
Internal energy at 0 K (Hartree): -387.063361
Internal energy at 298.15 K (Hartree): -387.056271
Enthalpy at 298.15 K (Hartree): -387.055327
Free energy at 298.15 K (Hartree): -387.094294
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -2021.41356697
Atomization energy at 298.15 K (kcal/mol): -2035.629155856
Atomization enthalpy at 298.15 K (kcal/mol): -2047.484055884
Atomization free energy at 298.15 K (kcal/mol): -1878.198442918