Molecule SMILES: CC1C2C3C=CC2C13C
Rotational constants A, B, C (GHz): 2.89824, 1.59948, 1.36837
Dipole moment mu (Debye): 0.3246
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1053.4441
Zero-point vibrational energy (Hartree): 0.182941
Internal energy at 0 K (Hartree): -349.911065
Internal energy at 298.15 K (Hartree): -349.903074
Enthalpy at 298.15 K (Hartree): -349.90213
Free energy at 298.15 K (Hartree): -349.942874
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -2062.5223090691
Atomization energy at 298.15 K (kcal/mol): -2076.1731398551
Atomization enthalpy at 298.15 K (kcal/mol): -2088.028039883
Atomization free energy at 298.15 K (kcal/mol): -1920.1129065731