Molecule SMILES: CC1(C)CC2OCC12C
Rotational constants A, B, C (GHz): 2.25961, 1.56634, 1.36886
Dipole moment mu (Debye): 1.8797
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1120.3729
Zero-point vibrational energy (Hartree): 0.204544
Internal energy at 0 K (Hartree): -388.266935
Internal energy at 298.15 K (Hartree): -388.257561
Enthalpy at 298.15 K (Hartree): -388.256617
Free energy at 298.15 K (Hartree): -388.300784
Heat capacity at 298.15 K (cal/mol K): 36.739
Atomization energy at 0 K (kcal/mol): -2148.815464222
Atomization energy at 298.15 K (kcal/mol): -2163.3749280401
Atomization enthalpy at 298.15 K (kcal/mol): -2176.415820078
Atomization free energy at 298.15 K (kcal/mol): -1994.0591946421