Molecule SMILES: CCCc1c(cno1)N
Rotational constants A, B, C (GHz): 3.04368, 1.00354, 0.79486
Dipole moment mu (Debye): 3.8628
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1465.5415
Zero-point vibrational energy (Hartree): 0.159297
Internal energy at 0 K (Hartree): -419.206484
Internal energy at 298.15 K (Hartree): -419.197004
Enthalpy at 298.15 K (Hartree): -419.19606
Free energy at 298.15 K (Hartree): -419.24217
Heat capacity at 298.15 K (cal/mol K): 33.814
Atomization energy at 0 K (kcal/mol): -1814.016194889
Atomization energy at 298.15 K (kcal/mol): -1824.9536767591
Atomization enthalpy at 298.15 K (kcal/mol): -1835.622584777
Atomization free energy at 298.15 K (kcal/mol): -1686.538369048