Molecule SMILES: CC1(CC1)C#CC1CN1
Rotational constants A, B, C (GHz): 4.1387, 0.70572, 0.661
Dipole moment mu (Debye): 1.9402
Isotropic polarizability alpha (Bohr^3): 92.22
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1769.2966
Zero-point vibrational energy (Hartree): 0.170426
Internal energy at 0 K (Hartree): -365.947948
Internal energy at 298.15 K (Hartree): -365.938389
Enthalpy at 298.15 K (Hartree): -365.937445
Free energy at 298.15 K (Hartree): -365.983787
Heat capacity at 298.15 K (cal/mol K): 34.984
Atomization energy at 0 K (kcal/mol): -1937.0625521721
Atomization energy at 298.15 K (kcal/mol): -1948.8402685931
Atomization enthalpy at 298.15 K (kcal/mol): -1960.102172616
Atomization free energy at 298.15 K (kcal/mol): -1803.5593849131