Molecule SMILES: CCC1C2OC1C2C=O
Rotational constants A, B, C (GHz): 2.68408, 1.19827, 0.9686
Dipole moment mu (Debye): 1.161
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1276.0595
Zero-point vibrational energy (Hartree): 0.15734
Internal energy at 0 K (Hartree): -422.960781
Internal energy at 298.15 K (Hartree): -422.952028
Enthalpy at 298.15 K (Hartree): -422.951084
Free energy at 298.15 K (Hartree): -422.994813
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -1820.7104609011
Atomization energy at 298.15 K (kcal/mol): -1832.104769323
Atomization enthalpy at 298.15 K (kcal/mol): -1842.773677341
Atomization free energy at 298.15 K (kcal/mol): -1692.5549253401