Molecule SMILES: C1OC1C1COCC=C1
Rotational constants A, B, C (GHz): 3.7513, 1.11773, 0.9711
Dipole moment mu (Debye): 1.4834
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1241.5165
Zero-point vibrational energy (Hartree): 0.160307
Internal energy at 0 K (Hartree): -422.99862
Internal energy at 298.15 K (Hartree): -422.990607
Enthalpy at 298.15 K (Hartree): -422.989663
Free energy at 298.15 K (Hartree): -423.031881
Heat capacity at 298.15 K (cal/mol K): 30.384
Atomization energy at 0 K (kcal/mol): -1844.4547739521
Atomization energy at 298.15 K (kcal/mol): -1856.313439034
Atomization enthalpy at 298.15 K (kcal/mol): -1866.982347052
Atomization free energy at 298.15 K (kcal/mol): -1715.8154289521