Molecule SMILES: OCC1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 3.2004, 1.24802, 1.14109
Dipole moment mu (Debye): 2.2337
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1107.5064
Zero-point vibrational energy (Hartree): 0.136171
Internal energy at 0 K (Hartree): -421.801752
Internal energy at 298.15 K (Hartree): -421.793891
Enthalpy at 298.15 K (Hartree): -421.792946
Free energy at 298.15 K (Hartree): -421.834325
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1721.2609520541
Atomization energy at 298.15 K (kcal/mol): -1731.4378930161
Atomization enthalpy at 298.15 K (kcal/mol): -1740.920181515
Atomization free energy at 298.15 K (kcal/mol): -1605.560842634