Molecule SMILES: CC1C2CN1C2(C)C#C
Rotational constants A, B, C (GHz): 3.57821, 1.27116, 1.06555
Dipole moment mu (Debye): 1.668
Isotropic polarizability alpha (Bohr^3): 86.94
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1189.6727
Zero-point vibrational energy (Hartree): 0.169361
Internal energy at 0 K (Hartree): -365.894686
Internal energy at 298.15 K (Hartree): -365.885655
Enthalpy at 298.15 K (Hartree): -365.884711
Free energy at 298.15 K (Hartree): -365.927861
Heat capacity at 298.15 K (cal/mol K): 35.154
Atomization energy at 0 K (kcal/mol): -1903.640167814
Atomization energy at 298.15 K (kcal/mol): -1915.749208987
Atomization enthalpy at 298.15 K (kcal/mol): -1927.01111301
Atomization free energy at 298.15 K (kcal/mol): -1768.4653165791