Molecule SMILES: CCCc1c(non1)N
Rotational constants A, B, C (GHz): 3.1934, 1.0115, 0.81713
Dipole moment mu (Debye): 4.7532
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1414.1499
Zero-point vibrational energy (Hartree): 0.1476
Internal energy at 0 K (Hartree): -435.239742
Internal energy at 298.15 K (Hartree): -435.230689
Enthalpy at 298.15 K (Hartree): -435.229745
Free energy at 298.15 K (Hartree): -435.274203
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1686.281717867
Atomization energy at 298.15 K (kcal/mol): -1696.597965827
Atomization enthalpy at 298.15 K (kcal/mol): -1706.67387784
Atomization free energy at 298.15 K (kcal/mol): -1564.4125674681