Molecule SMILES: CC1OC2(C)CC12O
Rotational constants A, B, C (GHz): 2.92164, 1.98265, 1.51072
Dipole moment mu (Debye): 1.963
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 918.4079
Zero-point vibrational energy (Hartree): 0.151345
Internal energy at 0 K (Hartree): -384.904936
Internal energy at 298.15 K (Hartree): -384.89647
Enthalpy at 298.15 K (Hartree): -384.895526
Free energy at 298.15 K (Hartree): -384.937146
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1689.5152717441
Atomization energy at 298.15 K (kcal/mol): -1700.200494996
Atomization enthalpy at 298.15 K (kcal/mol): -1710.277034518
Atomization free energy at 298.15 K (kcal/mol): -1569.34353319