Molecule SMILES: CC12CCC11COC1C2
Rotational constants A, B, C (GHz): 2.48995, 1.68014, 1.4922
Dipole moment mu (Debye): 1.8731
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1023.6125
Zero-point vibrational energy (Hartree): 0.182985
Internal energy at 0 K (Hartree): -387.044992
Internal energy at 298.15 K (Hartree): -387.036982
Enthalpy at 298.15 K (Hartree): -387.036038
Free energy at 298.15 K (Hartree): -387.077132
Heat capacity at 298.15 K (cal/mol K): 32.18
Atomization energy at 0 K (kcal/mol): -2009.886854149
Atomization energy at 298.15 K (kcal/mol): -2023.5251347551
Atomization enthalpy at 298.15 K (kcal/mol): -2035.380034783
Atomization free energy at 298.15 K (kcal/mol): -1867.4291334601