Molecule SMILES: Cn1cc2c(n1)CCC2
Rotational constants A, B, C (GHz): 4.5277, 1.2097, 0.98383
Dipole moment mu (Debye): 1.9103
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1223.7771
Zero-point vibrational energy (Hartree): 0.16266
Internal energy at 0 K (Hartree): -382.105411
Internal energy at 298.15 K (Hartree): -382.097511
Enthalpy at 298.15 K (Hartree): -382.096567
Free energy at 298.15 K (Hartree): -382.138165
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1887.267830495
Atomization energy at 298.15 K (kcal/mol): -1899.1974040941
Atomization enthalpy at 298.15 K (kcal/mol): -1909.866312112
Atomization free energy at 298.15 K (kcal/mol): -1758.2061719381