Molecule SMILES: COCC1CCC1=O
Rotational constants A, B, C (GHz): 4.04898, 1.2052, 1.02543
Dipole moment mu (Debye): 2.2674
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1167.4368
Zero-point vibrational energy (Hartree): 0.152015
Internal energy at 0 K (Hartree): -384.934371
Internal energy at 298.15 K (Hartree): -384.92561
Enthalpy at 298.15 K (Hartree): -384.924665
Free energy at 298.15 K (Hartree): -384.969086
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1707.9859991591
Atomization energy at 298.15 K (kcal/mol): -1718.4861072561
Atomization enthalpy at 298.15 K (kcal/mol): -1728.562019269
Atomization free energy at 298.15 K (kcal/mol): -1589.38617065