Molecule SMILES: ON=C1C2OC2C11CC1
Rotational constants A, B, C (GHz): 2.45399, 1.56333, 1.08483
Dipole moment mu (Debye): 1.8688
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1102.7004
Zero-point vibrational energy (Hartree): 0.122784
Internal energy at 0 K (Hartree): -437.773484
Internal energy at 298.15 K (Hartree): -437.765544
Enthalpy at 298.15 K (Hartree): -437.7646
Free energy at 298.15 K (Hartree): -437.805968
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1554.918356298
Atomization energy at 298.15 K (kcal/mol): -1564.156543796
Atomization enthalpy at 298.15 K (kcal/mol): -1573.046463799
Atomization free energy at 298.15 K (kcal/mol): -1445.539772544