Molecule SMILES: OC1(CCC=C1)C1CO1
Rotational constants A, B, C (GHz): 3.55423, 1.16603, 1.10934
Dipole moment mu (Debye): 2.976
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1173.206
Zero-point vibrational energy (Hartree): 0.158759
Internal energy at 0 K (Hartree): -423.008879
Internal energy at 298.15 K (Hartree): -423.000248
Enthalpy at 298.15 K (Hartree): -422.999304
Free energy at 298.15 K (Hartree): -423.042746
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1850.892388783
Atomization energy at 298.15 K (kcal/mol): -1862.3632533031
Atomization enthalpy at 298.15 K (kcal/mol): -1873.032161321
Atomization free energy at 298.15 K (kcal/mol): -1722.6333142371