Molecule SMILES: c1cc2n(c1)CC2
Rotational constants A, B, C (GHz): 6.48147, 2.87979, 2.04562
Dipole moment mu (Debye): 2.0543
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 623.248
Zero-point vibrational energy (Hartree): 0.116366
Internal energy at 0 K (Hartree): -287.441165
Internal energy at 298.15 K (Hartree): -287.435599
Enthalpy at 298.15 K (Hartree): -287.434654
Free energy at 298.15 K (Hartree): -287.47071
Heat capacity at 298.15 K (cal/mol K): 21.109
Atomization energy at 0 K (kcal/mol): -1427.433000349
Atomization energy at 298.15 K (kcal/mol): -1436.3837887251
Atomization enthalpy at 298.15 K (kcal/mol): -1444.088344227
Atomization free energy at 298.15 K (kcal/mol): -1334.976451798