Molecule SMILES: CC1(C)C2OC1C2CO
Rotational constants A, B, C (GHz): 3.0746, 1.15716, 0.94037
Dipole moment mu (Debye): 3.1369
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1303.7619
Zero-point vibrational energy (Hartree): 0.180124
Internal energy at 0 K (Hartree): -424.139489
Internal energy at 298.15 K (Hartree): -424.12995
Enthalpy at 298.15 K (Hartree): -424.129006
Free energy at 298.15 K (Hartree): -424.174719
Heat capacity at 298.15 K (cal/mol K): 36.022
Atomization energy at 0 K (kcal/mol): -1932.5087193591
Atomization energy at 298.15 K (kcal/mol): -1945.186911195
Atomization enthalpy at 298.15 K (kcal/mol): -1957.041811223
Atomization free energy at 298.15 K (kcal/mol): -1791.733977808