Molecule SMILES: O=CC12C3C1C1OC3C21
Rotational constants A, B, C (GHz): 5.09073, 1.28397, 1.27422
Dipole moment mu (Debye): 1.9832
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 977.4996
Zero-point vibrational energy (Hartree): 0.112711
Internal energy at 0 K (Hartree): -420.547767
Internal energy at 298.15 K (Hartree): -420.541214
Enthalpy at 298.15 K (Hartree): -420.54027
Free energy at 298.15 K (Hartree): -420.579081
Heat capacity at 298.15 K (cal/mol K): 25.483
Atomization energy at 0 K (kcal/mol): -1562.2256986031
Atomization energy at 298.15 K (kcal/mol): -1571.4463158491
Atomization enthalpy at 298.15 K (kcal/mol): -1579.7432398471
Atomization free energy at 298.15 K (kcal/mol): -1459.1065171241