Molecule SMILES: C1CC2C3OC4C1C4C23
Rotational constants A, B, C (GHz): 2.4804, 2.32559, 1.76229
Dipole moment mu (Debye): 1.3169
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 868.1934
Zero-point vibrational energy (Hartree): 0.16383
Internal energy at 0 K (Hartree): -385.873274
Internal energy at 298.15 K (Hartree): -385.867045
Enthalpy at 298.15 K (Hartree): -385.866101
Free energy at 298.15 K (Hartree): -385.903591
Heat capacity at 298.15 K (cal/mol K): 26.815
Atomization energy at 0 K (kcal/mol): -1902.474883601
Atomization energy at 298.15 K (kcal/mol): -1915.4536522481
Atomization enthalpy at 298.15 K (kcal/mol): -1926.122560266
Atomization free energy at 298.15 K (kcal/mol): -1772.2441757771