Molecule SMILES: CCc1cc2n(n1)CC2
Rotational constants A, B, C (GHz): 5.07171, 1.00675, 0.91115
Dipole moment mu (Debye): 2.6123
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1342.1807
Zero-point vibrational energy (Hartree): 0.16119
Internal energy at 0 K (Hartree): -382.066031
Internal energy at 298.15 K (Hartree): -382.057665
Enthalpy at 298.15 K (Hartree): -382.056721
Free energy at 298.15 K (Hartree): -382.100271
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -1862.556526075
Atomization energy at 298.15 K (kcal/mol): -1874.19368048
Atomization enthalpy at 298.15 K (kcal/mol): -1884.862588498
Atomization free energy at 298.15 K (kcal/mol): -1734.4273458921