Molecule SMILES: CC1(OC2CC12)C1CO1
Rotational constants A, B, C (GHz): 3.01133, 1.49035, 1.2524
Dipole moment mu (Debye): 1.6279
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1064.2069
Zero-point vibrational energy (Hartree): 0.1578
Internal energy at 0 K (Hartree): -422.959602
Internal energy at 298.15 K (Hartree): -422.951366
Enthalpy at 298.15 K (Hartree): -422.950422
Free energy at 298.15 K (Hartree): -422.99219
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1819.9706277901
Atomization energy at 298.15 K (kcal/mol): -1831.689358365
Atomization enthalpy at 298.15 K (kcal/mol): -1842.358266383
Atomization free energy at 298.15 K (kcal/mol): -1690.908969233