Molecule SMILES: CC12OC1(CO)C1CC21
Rotational constants A, B, C (GHz): 2.49869, 1.50018, 1.16662
Dipole moment mu (Debye): 2.1914
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1121.7134
Zero-point vibrational energy (Hartree): 0.15795
Internal energy at 0 K (Hartree): -422.971761
Internal energy at 298.15 K (Hartree): -422.963093
Enthalpy at 298.15 K (Hartree): -422.962149
Free energy at 298.15 K (Hartree): -423.00508
Heat capacity at 298.15 K (cal/mol K): 33.171
Atomization energy at 0 K (kcal/mol): -1827.6005097211
Atomization energy at 298.15 K (kcal/mol): -1839.0481564081
Atomization enthalpy at 298.15 K (kcal/mol): -1849.717064426
Atomization free energy at 298.15 K (kcal/mol): -1698.9975602431