Molecule SMILES: CCCNc1c[nH]nc1
Rotational constants A, B, C (GHz): 6.08904, 0.67885, 0.61969
Dipole moment mu (Debye): 2.6272
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1802.9107
Zero-point vibrational energy (Hartree): 0.172766
Internal energy at 0 K (Hartree): -399.341399
Internal energy at 298.15 K (Hartree): -399.332103
Enthalpy at 298.15 K (Hartree): -399.331159
Free energy at 298.15 K (Hartree): -399.376535
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1886.4056331291
Atomization energy at 298.15 K (kcal/mol): -1898.3471293991
Atomization enthalpy at 298.15 K (kcal/mol): -1909.609033422
Atomization free energy at 298.15 K (kcal/mol): -1751.845113205