Molecule SMILES: CC1CC2=CON=C2N1
Rotational constants A, B, C (GHz): 3.80116, 1.34888, 1.14073
Dipole moment mu (Debye): 4.2142
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1080.1052
Zero-point vibrational energy (Hartree): 0.138599
Internal energy at 0 K (Hartree): -418.003908
Internal energy at 298.15 K (Hartree): -417.996636
Enthalpy at 298.15 K (Hartree): -417.995691
Free energy at 298.15 K (Hartree): -418.035635
Heat capacity at 298.15 K (cal/mol K): 28.65
Atomization energy at 0 K (kcal/mol): -1687.2405516191
Atomization energy at 298.15 K (kcal/mol): -1697.7864678731
Atomization enthalpy at 298.15 K (kcal/mol): -1707.2687563721
Atomization free energy at 298.15 K (kcal/mol): -1570.6493794191