Molecule SMILES: c1nnn(n1)C2CC2
Rotational constants A, B, C (GHz): 6.33997, 1.55032, 1.3828
Dipole moment mu (Debye): 2.8949
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 877.1863
Zero-point vibrational energy (Hartree): 0.109525
Internal energy at 0 K (Hartree): -374.870548
Internal energy at 298.15 K (Hartree): -374.864151
Enthalpy at 298.15 K (Hartree): -374.863207
Free energy at 298.15 K (Hartree): -374.902376
Heat capacity at 298.15 K (cal/mol K): 23.127
Atomization energy at 0 K (kcal/mol): -1346.871512402
Atomization energy at 298.15 K (kcal/mol): -1355.299585781
Atomization enthalpy at 298.15 K (kcal/mol): -1363.004141283
Atomization free energy at 298.15 K (kcal/mol): -1252.481608622