Molecule SMILES: COC(=O)C1OCC=C1
Rotational constants A, B, C (GHz): 4.03898, 1.06358, 0.96202
Dipole moment mu (Debye): 2.5449
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1257.8909
Zero-point vibrational energy (Hartree): 0.135063
Internal energy at 0 K (Hartree): -458.989375
Internal energy at 298.15 K (Hartree): -458.980553
Enthalpy at 298.15 K (Hartree): -458.979608
Free energy at 298.15 K (Hartree): -459.02421
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1702.3202203981
Atomization energy at 298.15 K (kcal/mol): -1711.893497702
Atomization enthalpy at 298.15 K (kcal/mol): -1721.375786201
Atomization free energy at 298.15 K (kcal/mol): -1587.783512664