Molecule SMILES: CC12C3CC1OC23CO
Rotational constants A, B, C (GHz): 2.60988, 1.46626, 1.20984
Dipole moment mu (Debye): 2.2466
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1109.552
Zero-point vibrational energy (Hartree): 0.15851
Internal energy at 0 K (Hartree): -422.959157
Internal energy at 298.15 K (Hartree): -422.95061
Enthalpy at 298.15 K (Hartree): -422.949666
Free energy at 298.15 K (Hartree): -422.992505
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1819.6913862851
Atomization energy at 298.15 K (kcal/mol): -1831.214961561
Atomization enthalpy at 298.15 K (kcal/mol): -1841.883869579
Atomization free energy at 298.15 K (kcal/mol): -1691.1066345681