Molecule SMILES: CC1(CN1CCO)C#C
Rotational constants A, B, C (GHz): 3.1976, 0.90159, 0.82715
Dipole moment mu (Debye): 1.5931
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1468.7652
Zero-point vibrational energy (Hartree): 0.16791
Internal energy at 0 K (Hartree): -403.076465
Internal energy at 298.15 K (Hartree): -403.066272
Enthalpy at 298.15 K (Hartree): -403.065328
Free energy at 298.15 K (Hartree): -403.112025
Heat capacity at 298.15 K (cal/mol K): 37.503
Atomization energy at 0 K (kcal/mol): -1881.032273562
Atomization energy at 298.15 K (kcal/mol): -1892.4115217681
Atomization enthalpy at 298.15 K (kcal/mol): -1903.673425791
Atomization free energy at 298.15 K (kcal/mol): -1747.0980076201