Molecule SMILES: c1c(nn[nH]1)C2CC2
Rotational constants A, B, C (GHz): 6.21613, 1.38704, 1.24594
Dipole moment mu (Debye): 4.0975
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 960.3198
Zero-point vibrational energy (Hartree): 0.121258
Internal energy at 0 K (Hartree): -358.829751
Internal energy at 298.15 K (Hartree): -358.823068
Enthalpy at 298.15 K (Hartree): -358.822123
Free energy at 298.15 K (Hartree): -358.86153
Heat capacity at 298.15 K (cal/mol K): 24.89
Atomization energy at 0 K (kcal/mol): -1469.875199073
Atomization energy at 298.15 K (kcal/mol): -1479.012985131
Atomization enthalpy at 298.15 K (kcal/mol): -1487.309909129
Atomization free energy at 298.15 K (kcal/mol): -1369.0771733851