Molecule SMILES: c1nncn1CC2CC2
Rotational constants A, B, C (GHz): 4.97684, 0.92704, 0.84146
Dipole moment mu (Debye): 6.2668
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1367.8438
Zero-point vibrational energy (Hartree): 0.149891
Internal energy at 0 K (Hartree): -398.127136
Internal energy at 298.15 K (Hartree): -398.119178
Enthalpy at 298.15 K (Hartree): -398.118234
Free energy at 298.15 K (Hartree): -398.161372
Heat capacity at 298.15 K (cal/mol K): 29.16
Atomization energy at 0 K (kcal/mol): -1752.296292176
Atomization energy at 298.15 K (kcal/mol): -1763.30029
Atomization enthalpy at 298.15 K (kcal/mol): -1773.376202013
Atomization free energy at 298.15 K (kcal/mol): -1630.541975924