Molecule SMILES: CCNc1c(cno1)C
Rotational constants A, B, C (GHz): 3.08731, 1.05716, 0.80212
Dipole moment mu (Debye): 4.1092
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1446.0978
Zero-point vibrational energy (Hartree): 0.158736
Internal energy at 0 K (Hartree): -419.210005
Internal energy at 298.15 K (Hartree): -419.200382
Enthalpy at 298.15 K (Hartree): -419.199438
Free energy at 298.15 K (Hartree): -419.245744
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1816.2256540781
Atomization energy at 298.15 K (kcal/mol): -1827.0734021611
Atomization enthalpy at 298.15 K (kcal/mol): -1837.742310179
Atomization free energy at 298.15 K (kcal/mol): -1688.7810862141