Molecule SMILES: CC12CC1(N=CN2)C#C
Rotational constants A, B, C (GHz): 2.60739, 1.66725, 1.25832
Dipole moment mu (Debye): 3.4316
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1030.7748
Zero-point vibrational energy (Hartree): 0.135165
Internal energy at 0 K (Hartree): -380.836542
Internal energy at 298.15 K (Hartree): -380.828168
Enthalpy at 298.15 K (Hartree): -380.827224
Free energy at 298.15 K (Hartree): -380.86897
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1718.892733088
Atomization energy at 298.15 K (kcal/mol): -1728.7477619331
Atomization enthalpy at 298.15 K (kcal/mol): -1738.230677941
Atomization free energy at 298.15 K (kcal/mol): -1602.997468369