Molecule SMILES: OC(C=O)C1=CCCC1
Rotational constants A, B, C (GHz): 3.45091, 0.95677, 0.93397
Dipole moment mu (Debye): 2.3171
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1346.1871
Zero-point vibrational energy (Hartree): 0.158767
Internal energy at 0 K (Hartree): -423.050124
Internal energy at 298.15 K (Hartree): -423.041237
Enthalpy at 298.15 K (Hartree): -423.040293
Free energy at 298.15 K (Hartree): -423.084606
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1876.773997488
Atomization energy at 298.15 K (kcal/mol): -1888.084219704
Atomization enthalpy at 298.15 K (kcal/mol): -1898.753127722
Atomization free energy at 298.15 K (kcal/mol): -1748.900840977