Molecule SMILES: c1nc(c(o1)C2CC2)N
Rotational constants A, B, C (GHz): 3.12591, 1.30647, 0.99474
Dipole moment mu (Debye): 1.7999
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1186.2574
Zero-point vibrational energy (Hartree): 0.137646
Internal energy at 0 K (Hartree): -418.025234
Internal energy at 298.15 K (Hartree): -418.017056
Enthalpy at 298.15 K (Hartree): -418.016112
Free energy at 298.15 K (Hartree): -418.058733
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1700.622808553
Atomization energy at 298.15 K (kcal/mol): -1710.600201653
Atomization enthalpy at 298.15 K (kcal/mol): -1720.083117661
Atomization free energy at 298.15 K (kcal/mol): -1585.143582301