Molecule SMILES: c1[nH]c(c(n1)N2CC2)N
Rotational constants A, B, C (GHz): 3.0538, 1.39892, 1.03996
Dipole moment mu (Debye): 2.5135
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1141.5273
Zero-point vibrational energy (Hartree): 0.138598
Internal energy at 0 K (Hartree): -414.187885
Internal energy at 298.15 K (Hartree): -414.179818
Enthalpy at 298.15 K (Hartree): -414.178873
Free energy at 298.15 K (Hartree): -414.220811
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1641.812665073
Atomization energy at 298.15 K (kcal/mol): -1651.859084163
Atomization enthalpy at 298.15 K (kcal/mol): -1661.341372662
Atomization free energy at 298.15 K (kcal/mol): -1525.613685998