Molecule SMILES: CCc1c(c(on1)N)N
Rotational constants A, B, C (GHz): 2.91354, 1.25656, 0.94664
Dipole moment mu (Debye): 3.4429
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1256.6367
Zero-point vibrational energy (Hartree): 0.148063
Internal energy at 0 K (Hartree): -435.265991
Internal energy at 298.15 K (Hartree): -435.256642
Enthalpy at 298.15 K (Hartree): -435.255698
Free energy at 298.15 K (Hartree): -435.30029
Heat capacity at 298.15 K (cal/mol K): 34.461
Atomization energy at 0 K (kcal/mol): -1702.753201608
Atomization energy at 298.15 K (kcal/mol): -1712.883706904
Atomization enthalpy at 298.15 K (kcal/mol): -1722.959618917
Atomization free energy at 298.15 K (kcal/mol): -1580.782394751