Molecule SMILES: CC1=CC(=O)C=CCC1
Rotational constants A, B, C (GHz): 2.19951, 1.57047, 0.9528
Dipole moment mu (Debye): 4.4086
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1238.033
Zero-point vibrational energy (Hartree): 0.1602
Internal energy at 0 K (Hartree): -385.93096
Internal energy at 298.15 K (Hartree): -385.922486
Enthalpy at 298.15 K (Hartree): -385.921542
Free energy at 298.15 K (Hartree): -385.964338
Heat capacity at 298.15 K (cal/mol K): 32.094
Atomization energy at 0 K (kcal/mol): -1938.6733677751
Atomization energy at 298.15 K (kcal/mol): -1950.243378717
Atomization enthalpy at 298.15 K (kcal/mol): -1960.912286735
Atomization free energy at 298.15 K (kcal/mol): -1810.363465