Molecule SMILES: CC1(C)OC2CC12CO
Rotational constants A, B, C (GHz): 2.14703, 1.5376, 1.25167
Dipole moment mu (Debye): 1.1962
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1133.5594
Zero-point vibrational energy (Hartree): 0.180276
Internal energy at 0 K (Hartree): -424.188513
Internal energy at 298.15 K (Hartree): -424.178943
Enthalpy at 298.15 K (Hartree): -424.177999
Free energy at 298.15 K (Hartree): -424.222529
Heat capacity at 298.15 K (cal/mol K): 36.571
Atomization energy at 0 K (kcal/mol): -1963.2717205751
Atomization energy at 298.15 K (kcal/mol): -1975.930459632
Atomization enthalpy at 298.15 K (kcal/mol): -1987.78535966
Atomization free energy at 298.15 K (kcal/mol): -1821.735183098