Molecule SMILES: CC1CC1C1=CNN=N1
Rotational constants A, B, C (GHz): 3.67413, 1.0687, 1.05157
Dipole moment mu (Debye): 4.0099
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1222.1623
Zero-point vibrational energy (Hartree): 0.149317
Internal energy at 0 K (Hartree): -398.120578
Internal energy at 298.15 K (Hartree): -398.112468
Enthalpy at 298.15 K (Hartree): -398.111524
Free energy at 298.15 K (Hartree): -398.154274
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1748.1810881541
Atomization energy at 298.15 K (kcal/mol): -1759.0897046101
Atomization enthalpy at 298.15 K (kcal/mol): -1769.165616623
Atomization free energy at 298.15 K (kcal/mol): -1626.0879170421