Molecule SMILES: c1c(c(c[nH]1)N2CC2)N
Rotational constants A, B, C (GHz): 2.90282, 1.45492, 1.02212
Dipole moment mu (Debye): 1.4604
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.1722
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1155.1106
Zero-point vibrational energy (Hartree): 0.149433
Internal energy at 0 K (Hartree): -398.118934
Internal energy at 298.15 K (Hartree): -398.110363
Enthalpy at 298.15 K (Hartree): -398.109419
Free energy at 298.15 K (Hartree): -398.1522
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1747.149463358
Atomization energy at 298.15 K (kcal/mol): -1757.768798165
Atomization enthalpy at 298.15 K (kcal/mol): -1767.844710178
Atomization free energy at 298.15 K (kcal/mol): -1624.786463376