Molecule SMILES: Cn1c(cnn1)N2CC2
Rotational constants A, B, C (GHz): 3.10496, 1.46478, 1.05713
Dipole moment mu (Debye): 5.1544
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1115.1586
Zero-point vibrational energy (Hartree): 0.137331
Internal energy at 0 K (Hartree): -414.152632
Internal energy at 298.15 K (Hartree): -414.144493
Enthalpy at 298.15 K (Hartree): -414.143549
Free energy at 298.15 K (Hartree): -414.186122
Heat capacity at 298.15 K (cal/mol K): 29.343
Atomization energy at 0 K (kcal/mol): -1619.691090296
Atomization energy at 298.15 K (kcal/mol): -1629.692328738
Atomization enthalpy at 298.15 K (kcal/mol): -1639.175244746
Atomization free energy at 298.15 K (kcal/mol): -1503.846026297