Molecule SMILES: Cc1ncon1
Rotational constants A, B, C (GHz): 9.57415, 3.68605, 2.7061
Dipole moment mu (Debye): 1.0701
Isotropic polarizability alpha (Bohr^3): 43.3
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 460.9254
Zero-point vibrational energy (Hartree): 0.074202
Internal energy at 0 K (Hartree): -301.357553
Internal energy at 298.15 K (Hartree): -301.352551
Enthalpy at 298.15 K (Hartree): -301.351607
Free energy at 298.15 K (Hartree): -301.385939
Heat capacity at 298.15 K (cal/mol K): 17.13
Atomization energy at 0 K (kcal/mol): -993.876364596
Atomization energy at 298.15 K (kcal/mol): -999.624974545
Atomization enthalpy at 298.15 K (kcal/mol): -1004.958801045
Atomization free energy at 298.15 K (kcal/mol): -929.311963586