Molecule SMILES: ON=C1CC(O)C2OC12
Rotational constants A, B, C (GHz): 3.14797, 1.24271, 0.96819
Dipole moment mu (Debye): 2.8063
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1170.9995
Zero-point vibrational energy (Hartree): 0.123668
Internal energy at 0 K (Hartree): -474.96252
Internal energy at 298.15 K (Hartree): -474.954454
Enthalpy at 298.15 K (Hartree): -474.95351
Free energy at 298.15 K (Hartree): -474.995174
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1536.864294859
Atomization energy at 298.15 K (kcal/mol): -1546.022788714
Atomization enthalpy at 298.15 K (kcal/mol): -1554.912708717
Atomization free energy at 298.15 K (kcal/mol): -1427.3363639631