Molecule SMILES: ON=C1COC2CC2C1
Rotational constants A, B, C (GHz): 3.33504, 1.24174, 1.05351
Dipole moment mu (Debye): 1.352
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1159.9643
Zero-point vibrational energy (Hartree): 0.148318
Internal energy at 0 K (Hartree): -439.026501
Internal energy at 298.15 K (Hartree): -439.018496
Enthalpy at 298.15 K (Hartree): -439.017552
Free energy at 298.15 K (Hartree): -439.059332
Heat capacity at 298.15 K (cal/mol K): 31.021
Atomization energy at 0 K (kcal/mol): -1713.346181037
Atomization energy at 298.15 K (kcal/mol): -1724.320685938
Atomization enthalpy at 298.15 K (kcal/mol): -1734.396597951
Atomization free energy at 298.15 K (kcal/mol): -1590.814381134