Molecule SMILES: c1cnn2c1CC=CC2
Rotational constants A, B, C (GHz): 3.61173, 1.64131, 1.14424
Dipole moment mu (Debye): 2.7028
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1027.5307
Zero-point vibrational energy (Hartree): 0.140351
Internal energy at 0 K (Hartree): -380.911888
Internal energy at 298.15 K (Hartree): -380.905079
Enthalpy at 298.15 K (Hartree): -380.904135
Free energy at 298.15 K (Hartree): -380.943314
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1766.173026202
Atomization energy at 298.15 K (kcal/mol): -1777.0101066321
Atomization enthalpy at 298.15 K (kcal/mol): -1786.49302264
Atomization free energy at 298.15 K (kcal/mol): -1649.6489974651