Molecule SMILES: CC12CC(=N)N1C2C#N
Rotational constants A, B, C (GHz): 2.13093, 1.78793, 1.20301
Dipole moment mu (Debye): 4.8279
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1055.8473
Zero-point vibrational energy (Hartree): 0.123766
Internal energy at 0 K (Hartree): -396.903684
Internal energy at 298.15 K (Hartree): -396.895444
Enthalpy at 298.15 K (Hartree): -396.8945
Free energy at 298.15 K (Hartree): -396.936462
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -1612.420771022
Atomization energy at 298.15 K (kcal/mol): -1621.47070582
Atomization enthalpy at 298.15 K (kcal/mol): -1630.360625823
Atomization free energy at 298.15 K (kcal/mol): -1503.1225084201