Molecule SMILES: O=CC1C2C3OC2C13
Rotational constants A, B, C (GHz): 7.39745, 1.35016, 1.32549
Dipole moment mu (Debye): 1.242
Isotropic polarizability alpha (Bohr^3): 62.24
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 897.2486
Zero-point vibrational energy (Hartree): 0.106361
Internal energy at 0 K (Hartree): -382.44361
Internal energy at 298.15 K (Hartree): -382.43739
Enthalpy at 298.15 K (Hartree): -382.436446
Free energy at 298.15 K (Hartree): -382.474266
Heat capacity at 298.15 K (cal/mol K): 23.604
Atomization energy at 0 K (kcal/mol): -1400.714294638
Atomization energy at 298.15 K (kcal/mol): -1409.2546921281
Atomization enthalpy at 298.15 K (kcal/mol): -1416.95924763
Atomization free energy at 298.15 K (kcal/mol): -1306.309330642