Molecule SMILES: c1cc(oc1N)N2CC2
Rotational constants A, B, C (GHz): 3.8352, 1.17276, 0.96717
Dipole moment mu (Debye): 2.1935
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1217.1594
Zero-point vibrational energy (Hartree): 0.13685
Internal energy at 0 K (Hartree): -417.998234
Internal energy at 298.15 K (Hartree): -417.990082
Enthalpy at 298.15 K (Hartree): -417.989138
Free energy at 298.15 K (Hartree): -418.031335
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1683.6800655531
Atomization energy at 298.15 K (kcal/mol): -1693.673773887
Atomization enthalpy at 298.15 K (kcal/mol): -1703.156689895
Atomization free energy at 298.15 K (kcal/mol): -1567.951090719