Molecule SMILES: CC1(C)C2CC1C2O
Rotational constants A, B, C (GHz): 3.03258, 2.14701, 1.50845
Dipole moment mu (Debye): 1.5519
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 907.2052
Zero-point vibrational energy (Hartree): 0.176718
Internal energy at 0 K (Hartree): -348.943292
Internal energy at 298.15 K (Hartree): -348.935095
Enthalpy at 298.15 K (Hartree): -348.934151
Free energy at 298.15 K (Hartree): -348.975353
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1849.917239797
Atomization energy at 298.15 K (kcal/mol): -1862.5489959671
Atomization enthalpy at 298.15 K (kcal/mol): -1873.811527499
Atomization free energy at 298.15 K (kcal/mol): -1716.537064302