Molecule SMILES: CC1C=CC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.37044, 1.47801, 1.19989
Dipole moment mu (Debye): 3.4693
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1115.0827
Zero-point vibrational energy (Hartree): 0.159543
Internal energy at 0 K (Hartree): -385.897593
Internal energy at 298.15 K (Hartree): -385.889402
Enthalpy at 298.15 K (Hartree): -385.888458
Free energy at 298.15 K (Hartree): -385.930344
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1917.735274972
Atomization energy at 298.15 K (kcal/mol): -1929.4828709611
Atomization enthalpy at 298.15 K (kcal/mol): -1940.151778979
Atomization free energy at 298.15 K (kcal/mol): -1789.0319240541