Molecule SMILES: CC1CC1C1=CNC=N1
Rotational constants A, B, C (GHz): 3.56576, 1.09043, 1.05601
Dipole moment mu (Debye): 3.224
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1233.3566
Zero-point vibrational energy (Hartree): 0.161305
Internal energy at 0 K (Hartree): -382.101096
Internal energy at 298.15 K (Hartree): -382.092804
Enthalpy at 298.15 K (Hartree): -382.09186
Free energy at 298.15 K (Hartree): -382.134888
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -1884.56012916
Atomization energy at 298.15 K (kcal/mol): -1896.2437192311
Atomization enthalpy at 298.15 K (kcal/mol): -1906.912627249
Atomization free energy at 298.15 K (kcal/mol): -1756.1498249451