Molecule SMILES: O=C1C=CC2C3CC12C3
Rotational constants A, B, C (GHz): 2.99098, 1.79236, 1.3729
Dipole moment mu (Debye): 3.3087
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 947.8344
Zero-point vibrational energy (Hartree): 0.138274
Internal energy at 0 K (Hartree): -384.637919
Internal energy at 298.15 K (Hartree): -384.631456
Enthalpy at 298.15 K (Hartree): -384.630511
Free energy at 298.15 K (Hartree): -384.668554
Heat capacity at 298.15 K (cal/mol K): 26.881
Atomization energy at 0 K (kcal/mol): -1755.1301228201
Atomization energy at 298.15 K (kcal/mol): -1766.1849488731
Atomization enthalpy at 298.15 K (kcal/mol): -1775.667237372
Atomization free energy at 298.15 K (kcal/mol): -1638.46992463