Molecule SMILES: Cc1ccc2n1CCC2
Rotational constants A, B, C (GHz): 2.9341, 1.6107, 1.07392
Dipole moment mu (Debye): 2.1218
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1144.7191
Zero-point vibrational energy (Hartree): 0.174022
Internal energy at 0 K (Hartree): -366.072549
Internal energy at 298.15 K (Hartree): -366.064526
Enthalpy at 298.15 K (Hartree): -366.063582
Free energy at 298.15 K (Hartree): -366.105033
Heat capacity at 298.15 K (cal/mol K): 31
Atomization energy at 0 K (kcal/mol): -2015.250801081
Atomization energy at 298.15 K (kcal/mol): -2027.9923713261
Atomization enthalpy at 298.15 K (kcal/mol): -2039.254275349
Atomization free energy at 298.15 K (kcal/mol): -1879.6423411271