Molecule SMILES: CC(O)C1OCC=C1
Rotational constants A, B, C (GHz): 3.99628, 1.53577, 1.18801
Dipole moment mu (Debye): 0.8953
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1022.281
Zero-point vibrational energy (Hartree): 0.152926
Internal energy at 0 K (Hartree): -384.941632
Internal energy at 298.15 K (Hartree): -384.933366
Enthalpy at 298.15 K (Hartree): -384.932421
Free energy at 298.15 K (Hartree): -384.974466
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1712.5423420081
Atomization energy at 298.15 K (kcal/mol): -1723.35306706
Atomization enthalpy at 298.15 K (kcal/mol): -1733.428979073
Atomization free energy at 298.15 K (kcal/mol): -1592.76216907