Molecule SMILES: CC1=CCC2(O)COC12
Rotational constants A, B, C (GHz): 2.72231, 1.52037, 1.20951
Dipole moment mu (Debye): 2.5022
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1092.172
Zero-point vibrational energy (Hartree): 0.158888
Internal energy at 0 K (Hartree): -423.021829
Internal energy at 298.15 K (Hartree): -423.013412
Enthalpy at 298.15 K (Hartree): -423.012468
Free energy at 298.15 K (Hartree): -423.054625
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1859.0186303331
Atomization energy at 298.15 K (kcal/mol): -1870.6237817791
Atomization enthalpy at 298.15 K (kcal/mol): -1881.2926897971
Atomization free energy at 298.15 K (kcal/mol): -1730.087493648