Molecule SMILES: CC1=CCCC(=O)OC1
Rotational constants A, B, C (GHz): 2.75594, 1.31276, 1.00173
Dipole moment mu (Debye): 4.3469
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1220.4451
Zero-point vibrational energy (Hartree): 0.159584
Internal energy at 0 K (Hartree): -423.065812
Internal energy at 298.15 K (Hartree): -423.057171
Enthalpy at 298.15 K (Hartree): -423.056226
Free energy at 298.15 K (Hartree): -423.099489
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1886.6183586801
Atomization energy at 298.15 K (kcal/mol): -1898.0829481101
Atomization enthalpy at 298.15 K (kcal/mol): -1908.751228619
Atomization free energy at 298.15 K (kcal/mol): -1758.2400574241