Molecule SMILES: c1c(c[nH]c1N)N2CC2
Rotational constants A, B, C (GHz): 4.89133, 0.99207, 0.86065
Dipole moment mu (Debye): 1.5332
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1337.1435
Zero-point vibrational energy (Hartree): 0.149242
Internal energy at 0 K (Hartree): -398.12157
Internal energy at 298.15 K (Hartree): -398.112971
Enthalpy at 298.15 K (Hartree): -398.112027
Free energy at 298.15 K (Hartree): -398.155168
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1748.803577082
Atomization energy at 298.15 K (kcal/mol): -1759.405341637
Atomization enthalpy at 298.15 K (kcal/mol): -1769.48125365
Atomization free energy at 298.15 K (kcal/mol): -1626.648910088