Molecule SMILES: CCC1=CC2CC2C1=O
Rotational constants A, B, C (GHz): 3.19935, 1.30277, 1.03338
Dipole moment mu (Debye): 3.1863
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1203.8204
Zero-point vibrational energy (Hartree): 0.159938
Internal energy at 0 K (Hartree): -385.920917
Internal energy at 298.15 K (Hartree): -385.912586
Enthalpy at 298.15 K (Hartree): -385.911642
Free energy at 298.15 K (Hartree): -385.954069
Heat capacity at 298.15 K (cal/mol K): 31.75
Atomization energy at 0 K (kcal/mol): -1932.371294888
Atomization energy at 298.15 K (kcal/mol): -1944.0310396171
Atomization enthalpy at 298.15 K (kcal/mol): -1954.699947635
Atomization free energy at 298.15 K (kcal/mol): -1803.9195750791