Molecule SMILES: CC1C2C3NC3(C#C)C12
Rotational constants A, B, C (GHz): 2.47052, 1.70528, 1.20979
Dipole moment mu (Debye): 2.0861
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1061.344
Zero-point vibrational energy (Hartree): 0.147301
Internal energy at 0 K (Hartree): -364.718548
Internal energy at 298.15 K (Hartree): -364.710447
Enthalpy at 298.15 K (Hartree): -364.709502
Free energy at 298.15 K (Hartree): -364.75085
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -1793.454607486
Atomization energy at 298.15 K (kcal/mol): -1804.370126541
Atomization enthalpy at 298.15 K (kcal/mol): -1814.445411045
Atomization free energy at 298.15 K (kcal/mol): -1671.1029026661