Molecule SMILES: CCC1=CC2OC1C2=O
Rotational constants A, B, C (GHz): 3.32615, 1.16676, 1.10003
Dipole moment mu (Debye): 2.6945
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1177.0105
Zero-point vibrational energy (Hartree): 0.135195
Internal energy at 0 K (Hartree): -421.803726
Internal energy at 298.15 K (Hartree): -421.795636
Enthalpy at 298.15 K (Hartree): -421.794692
Free energy at 298.15 K (Hartree): -421.837
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1722.4996548201
Atomization energy at 298.15 K (kcal/mol): -1732.5328962211
Atomization enthalpy at 298.15 K (kcal/mol): -1742.015812229
Atomization free energy at 298.15 K (kcal/mol): -1607.239429209