Molecule SMILES: CC1C2C3OC2C13CO
Rotational constants A, B, C (GHz): 2.26865, 1.73491, 1.19554
Dipole moment mu (Debye): 1.1362
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1079.3194
Zero-point vibrational energy (Hartree): 0.157955
Internal energy at 0 K (Hartree): -422.925992
Internal energy at 298.15 K (Hartree): -422.917551
Enthalpy at 298.15 K (Hartree): -422.916606
Free energy at 298.15 K (Hartree): -422.958998
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1798.8800503001
Atomization energy at 298.15 K (kcal/mol): -1810.47014153
Atomization enthalpy at 298.15 K (kcal/mol): -1821.138422039
Atomization free energy at 298.15 K (kcal/mol): -1670.080690505