Molecule SMILES: CCC1=CCC(=O)OC1
Rotational constants A, B, C (GHz): 4.21444, 0.95715, 0.82696
Dipole moment mu (Debye): 4.6362
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1406.515
Zero-point vibrational energy (Hartree): 0.159179
Internal energy at 0 K (Hartree): -423.077002
Internal energy at 298.15 K (Hartree): -423.068002
Enthalpy at 298.15 K (Hartree): -423.067058
Free energy at 298.15 K (Hartree): -423.112002
Heat capacity at 298.15 K (cal/mol K): 32.5
Atomization energy at 0 K (kcal/mol): -1893.6401843901
Atomization energy at 298.15 K (kcal/mol): -1904.8794980891
Atomization enthalpy at 298.15 K (kcal/mol): -1915.548406107
Atomization free energy at 298.15 K (kcal/mol): -1766.0920775411