Molecule SMILES: c1cn2c(n1)CCCC2
Rotational constants A, B, C (GHz): 3.41393, 1.56861, 1.12363
Dipole moment mu (Debye): 3.893
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1080.4422
Zero-point vibrational energy (Hartree): 0.164461
Internal energy at 0 K (Hartree): -382.135639
Internal energy at 298.15 K (Hartree): -382.128574
Enthalpy at 298.15 K (Hartree): -382.12763
Free energy at 298.15 K (Hartree): -382.1671
Heat capacity at 298.15 K (cal/mol K): 28.307
Atomization energy at 0 K (kcal/mol): -1906.2361725471
Atomization energy at 298.15 K (kcal/mol): -1918.6897161611
Atomization enthalpy at 298.15 K (kcal/mol): -1929.358624179
Atomization free energy at 298.15 K (kcal/mol): -1776.363144853