Molecule SMILES: CC12C3CC3N1C2C#C
Rotational constants A, B, C (GHz): 2.56061, 1.63374, 1.23117
Dipole moment mu (Debye): 1.5103
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1066.7789
Zero-point vibrational energy (Hartree): 0.14576
Internal energy at 0 K (Hartree): -364.685941
Internal energy at 298.15 K (Hartree): -364.677676
Enthalpy at 298.15 K (Hartree): -364.676732
Free energy at 298.15 K (Hartree): -364.718217
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -1772.9934215231
Atomization energy at 298.15 K (kcal/mol): -1783.8060291021
Atomization enthalpy at 298.15 K (kcal/mol): -1793.881941115
Atomization free energy at 298.15 K (kcal/mol): -1650.625401469