Molecule SMILES: CC12OC3C1CC23CO
Rotational constants A, B, C (GHz): 2.70323, 1.37947, 1.30714
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1088.9801
Zero-point vibrational energy (Hartree): 0.157457
Internal energy at 0 K (Hartree): -422.934713
Internal energy at 298.15 K (Hartree): -422.926092
Enthalpy at 298.15 K (Hartree): -422.925147
Free energy at 298.15 K (Hartree): -422.967865
Heat capacity at 298.15 K (cal/mol K): 32.825
Atomization energy at 0 K (kcal/mol): -1804.3525562891
Atomization energy at 298.15 K (kcal/mol): -1815.8296958991
Atomization enthalpy at 298.15 K (kcal/mol): -1826.497976408
Atomization free energy at 298.15 K (kcal/mol): -1675.644812808