Molecule SMILES: CC12CC1NC(=N2)C#N
Rotational constants A, B, C (GHz): 4.08136, 1.1631, 1.0062
Dipole moment mu (Debye): 5.0834
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1170.7651
Zero-point vibrational energy (Hartree): 0.124818
Internal energy at 0 K (Hartree): -396.940117
Internal energy at 298.15 K (Hartree): -396.932104
Enthalpy at 298.15 K (Hartree): -396.93116
Free energy at 298.15 K (Hartree): -396.972431
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1635.282806419
Atomization energy at 298.15 K (kcal/mol): -1644.47518576
Atomization enthalpy at 298.15 K (kcal/mol): -1653.365105763
Atomization free energy at 298.15 K (kcal/mol): -1525.693379641