Molecule SMILES: CC1NC1(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.34205, 1.38924, 0.99998
Dipole moment mu (Debye): 1.8448
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1257.8159
Zero-point vibrational energy (Hartree): 0.169111
Internal energy at 0 K (Hartree): -365.939984
Internal energy at 298.15 K (Hartree): -365.930532
Enthalpy at 298.15 K (Hartree): -365.929588
Free energy at 298.15 K (Hartree): -365.974094
Heat capacity at 298.15 K (cal/mol K): 35.97
Atomization energy at 0 K (kcal/mol): -1932.065070496
Atomization energy at 298.15 K (kcal/mol): -1943.9099303801
Atomization enthalpy at 298.15 K (kcal/mol): -1955.171834403
Atomization free energy at 298.15 K (kcal/mol): -1797.476940176