Molecule SMILES: CCC12OC1C=CC2=O
Rotational constants A, B, C (GHz): 2.76054, 1.62151, 1.15907
Dipole moment mu (Debye): 3.0817
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1068.1976
Zero-point vibrational energy (Hartree): 0.135314
Internal energy at 0 K (Hartree): -421.834109
Internal energy at 298.15 K (Hartree): -421.825966
Enthalpy at 298.15 K (Hartree): -421.825022
Free energy at 298.15 K (Hartree): -421.866865
Heat capacity at 298.15 K (cal/mol K): 30.647
Atomization energy at 0 K (kcal/mol): -1741.5652607671
Atomization energy at 298.15 K (kcal/mol): -1751.565244191
Atomization enthalpy at 298.15 K (kcal/mol): -1761.048160199
Atomization free energy at 298.15 K (kcal/mol): -1625.979985494