Molecule SMILES: Cc1cn[nH]c1C
Rotational constants A, B, C (GHz): 3.59338, 3.22394, 1.73597
Dipole moment mu (Debye): 2.6618
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 721.2685
Zero-point vibrational energy (Hartree): 0.12621
Internal energy at 0 K (Hartree): -304.733723
Internal energy at 298.15 K (Hartree): -304.726411
Enthalpy at 298.15 K (Hartree): -304.725467
Free energy at 298.15 K (Hartree): -304.76592
Heat capacity at 298.15 K (cal/mol K): 25.376
Atomization energy at 0 K (kcal/mol): -1462.068987113
Atomization energy at 298.15 K (kcal/mol): -1470.81207001
Atomization enthalpy at 298.15 K (kcal/mol): -1479.110249026
Atomization free energy at 298.15 K (kcal/mol): -1364.283004625