Molecule SMILES: CCC1=CC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.69441, 1.07044, 1.01435
Dipole moment mu (Debye): 1.5066
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1289.0387
Zero-point vibrational energy (Hartree): 0.182497
Internal energy at 0 K (Hartree): -387.065376
Internal energy at 298.15 K (Hartree): -387.056681
Enthalpy at 298.15 K (Hartree): -387.055737
Free energy at 298.15 K (Hartree): -387.098586
Heat capacity at 298.15 K (cal/mol K): 34.315
Atomization energy at 0 K (kcal/mol): -2022.6779976051
Atomization energy at 298.15 K (kcal/mol): -2035.8864345461
Atomization enthalpy at 298.15 K (kcal/mol): -2047.741334574
Atomization free energy at 298.15 K (kcal/mol): -1880.8917115461