Molecule SMILES: c1c2c(n[nH]1)NCC=C2
Rotational constants A, B, C (GHz): 3.73396, 1.60819, 1.14166
Dipole moment mu (Debye): 1.3815
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1014.2451
Zero-point vibrational energy (Hartree): 0.129012
Internal energy at 0 K (Hartree): -396.959597
Internal energy at 298.15 K (Hartree): -396.952705
Enthalpy at 298.15 K (Hartree): -396.951761
Free energy at 298.15 K (Hartree): -396.990691
Heat capacity at 298.15 K (cal/mol K): 27.449
Atomization energy at 0 K (kcal/mol): -1647.506681739
Atomization energy at 298.15 K (kcal/mol): -1657.402498669
Atomization enthalpy at 298.15 K (kcal/mol): -1666.292418672
Atomization free energy at 298.15 K (kcal/mol): -1537.151693981