Molecule SMILES: CC12C3CC3C1(C)C2O
Rotational constants A, B, C (GHz): 2.46056, 1.58377, 1.3291
Dipole moment mu (Debye): 1.2616
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1083.9131
Zero-point vibrational energy (Hartree): 0.181348
Internal energy at 0 K (Hartree): -387.050468
Internal energy at 298.15 K (Hartree): -387.041366
Enthalpy at 298.15 K (Hartree): -387.040422
Free energy at 298.15 K (Hartree): -387.083396
Heat capacity at 298.15 K (cal/mol K): 35.593
Atomization energy at 0 K (kcal/mol): -2013.3230934331
Atomization energy at 298.15 K (kcal/mol): -2026.2761342111
Atomization enthalpy at 298.15 K (kcal/mol): -2038.131034239
Atomization free energy at 298.15 K (kcal/mol): -1871.3598498361