Molecule SMILES: C#CC1C2C3CN1C23
Rotational constants A, B, C (GHz): 4.90906, 1.83274, 1.7135
Dipole moment mu (Debye): 1.7583
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 788.6831
Zero-point vibrational energy (Hartree): 0.119425
Internal energy at 0 K (Hartree): -325.406282
Internal energy at 298.15 K (Hartree): -325.399984
Enthalpy at 298.15 K (Hartree): -325.39904
Free energy at 298.15 K (Hartree): -325.436457
Heat capacity at 298.15 K (cal/mol K): 25.331
Atomization energy at 0 K (kcal/mol): -1501.695552954
Atomization energy at 298.15 K (kcal/mol): -1511.0761849951
Atomization enthalpy at 298.15 K (kcal/mol): -1519.373736502
Atomization free energy at 298.15 K (kcal/mol): -1400.5072166681