Molecule SMILES: c1cnn(c1N)C2CC2
Rotational constants A, B, C (GHz): 2.95505, 1.50778, 1.06248
Dipole moment mu (Debye): 3.2544
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1126.6448
Zero-point vibrational energy (Hartree): 0.149942
Internal energy at 0 K (Hartree): -398.129581
Internal energy at 298.15 K (Hartree): -398.121432
Enthalpy at 298.15 K (Hartree): -398.120488
Free energy at 298.15 K (Hartree): -398.162766
Heat capacity at 298.15 K (cal/mol K): 31.116
Atomization energy at 0 K (kcal/mol): -1753.830551681
Atomization energy at 298.15 K (kcal/mol): -1764.714695286
Atomization enthalpy at 298.15 K (kcal/mol): -1774.790607299
Atomization free energy at 298.15 K (kcal/mol): -1631.41672347