Molecule SMILES: c1[nH]nc(n1)NC2CC2
Rotational constants A, B, C (GHz): 5.48303, 0.96403, 0.85275
Dipole moment mu (Debye): 1.6335
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1330.4087
Zero-point vibrational energy (Hartree): 0.138987
Internal energy at 0 K (Hartree): -414.19401
Internal energy at 298.15 K (Hartree): -414.18619
Enthalpy at 298.15 K (Hartree): -414.185246
Free energy at 298.15 K (Hartree): -414.227126
Heat capacity at 298.15 K (cal/mol K): 29.309
Atomization energy at 0 K (kcal/mol): -1645.656157698
Atomization energy at 298.15 K (kcal/mol): -1655.857571511
Atomization enthalpy at 298.15 K (kcal/mol): -1665.340487519
Atomization free energy at 298.15 K (kcal/mol): -1529.576405333