Molecule SMILES: CC1(OCCC=C1)C=O
Rotational constants A, B, C (GHz): 2.76434, 1.28858, 1.23588
Dipole moment mu (Debye): 2.5254
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1129.475
Zero-point vibrational energy (Hartree): 0.157959
Internal energy at 0 K (Hartree): -423.044321
Internal energy at 298.15 K (Hartree): -423.035487
Enthalpy at 298.15 K (Hartree): -423.034542
Free energy at 298.15 K (Hartree): -423.078014
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1873.1325627611
Atomization energy at 298.15 K (kcal/mol): -1884.476042954
Atomization enthalpy at 298.15 K (kcal/mol): -1895.144323463
Atomization free energy at 298.15 K (kcal/mol): -1744.764301649