Molecule SMILES: CCc1cn[nH]n1
Rotational constants A, B, C (GHz): 7.04001, 1.88386, 1.66555
Dipole moment mu (Debye): 0.5055
Isotropic polarizability alpha (Bohr^3): 58.34
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 759.1156
Zero-point vibrational energy (Hartree): 0.116027
Internal energy at 0 K (Hartree): -320.770681
Internal energy at 298.15 K (Hartree): -320.764186
Enthalpy at 298.15 K (Hartree): -320.763242
Free energy at 298.15 K (Hartree): -320.801981
Heat capacity at 298.15 K (cal/mol K): 22.862
Atomization energy at 0 K (kcal/mol): -1336.656293391
Atomization energy at 298.15 K (kcal/mol): -1345.022870888
Atomization enthalpy at 298.15 K (kcal/mol): -1352.728053899
Atomization free energy at 298.15 K (kcal/mol): -1244.6848092971