Molecule SMILES: c1c(n[nH]n1)N2CC2
Rotational constants A, B, C (GHz): 6.26632, 1.54406, 1.31493
Dipole moment mu (Debye): 1.4844
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 891.6847
Zero-point vibrational energy (Hartree): 0.110218
Internal energy at 0 K (Hartree): -374.870201
Internal energy at 298.15 K (Hartree): -374.86371
Enthalpy at 298.15 K (Hartree): -374.862766
Free energy at 298.15 K (Hartree): -374.90152
Heat capacity at 298.15 K (cal/mol K): 23.748
Atomization energy at 0 K (kcal/mol): -1346.653766779
Atomization energy at 298.15 K (kcal/mol): -1355.022854312
Atomization enthalpy at 298.15 K (kcal/mol): -1362.727409814
Atomization free energy at 298.15 K (kcal/mol): -1251.944460918