Molecule SMILES: CCCc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 4.55673, 0.81719, 0.72652
Dipole moment mu (Debye): 3.2702
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1592.2455
Zero-point vibrational energy (Hartree): 0.161107
Internal energy at 0 K (Hartree): -415.430782
Internal energy at 298.15 K (Hartree): -415.421493
Enthalpy at 298.15 K (Hartree): -415.420549
Free energy at 298.15 K (Hartree): -415.465523
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1793.890098732
Atomization energy at 298.15 K (kcal/mol): -1804.946807312
Atomization enthalpy at 298.15 K (kcal/mol): -1815.61571533
Atomization free energy at 298.15 K (kcal/mol): -1665.4590867201