Molecule SMILES: CC1=CCC2OC12C
Rotational constants A, B, C (GHz): 2.72474, 2.45561, 1.52371
Dipole moment mu (Debye): 1.7945
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 886.4044
Zero-point vibrational energy (Hartree): 0.152947
Internal energy at 0 K (Hartree): -347.809426
Internal energy at 298.15 K (Hartree): -347.801636
Enthalpy at 298.15 K (Hartree): -347.800691
Free energy at 298.15 K (Hartree): -347.840978
Heat capacity at 298.15 K (cal/mol K): 29.917
Atomization energy at 0 K (kcal/mol): -1766.257739917
Atomization energy at 298.15 K (kcal/mol): -1777.367786762
Atomization enthalpy at 298.15 K (kcal/mol): -1787.443698775
Atomization free energy at 298.15 K (kcal/mol): -1645.9291241131