Molecule SMILES: O=C1CC23OC12CC=C3
Rotational constants A, B, C (GHz): 3.24357, 1.66119, 1.41175
Dipole moment mu (Debye): 3.0112
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 923.7755
Zero-point vibrational energy (Hartree): 0.112726
Internal energy at 0 K (Hartree): -420.594381
Internal energy at 298.15 K (Hartree): -420.587632
Enthalpy at 298.15 K (Hartree): -420.586688
Free energy at 298.15 K (Hartree): -420.625498
Heat capacity at 298.15 K (cal/mol K): 26.897
Atomization energy at 0 K (kcal/mol): -1591.4764031291
Atomization energy at 298.15 K (kcal/mol): -1600.574028611
Atomization enthalpy at 298.15 K (kcal/mol): -1608.870952609
Atomization free energy at 298.15 K (kcal/mol): -1488.2336023771