Molecule SMILES: O=CC1C2OC3CC3C12
Rotational constants A, B, C (GHz): 2.66711, 1.72008, 1.43442
Dipole moment mu (Debye): 3.2067
Isotropic polarizability alpha (Bohr^3): 73.0
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 959.083
Zero-point vibrational energy (Hartree): 0.136432
Internal energy at 0 K (Hartree): -421.787052
Internal energy at 298.15 K (Hartree): -421.779757
Enthalpy at 298.15 K (Hartree): -421.778813
Free energy at 298.15 K (Hartree): -421.819021
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1712.0365697541
Atomization energy at 298.15 K (kcal/mol): -1722.56868081
Atomization enthalpy at 298.15 K (kcal/mol): -1732.051596818
Atomization free energy at 298.15 K (kcal/mol): -1595.9574448981