Molecule SMILES: OC(C#C)C1CC2CN12
Rotational constants A, B, C (GHz): 2.92256, 1.25765, 0.98728
Dipole moment mu (Debye): 0.7064
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1207.0741
Zero-point vibrational energy (Hartree): 0.146387
Internal energy at 0 K (Hartree): -401.851179
Internal energy at 298.15 K (Hartree): -401.842399
Enthalpy at 298.15 K (Hartree): -401.841455
Free energy at 298.15 K (Hartree): -401.884903
Heat capacity at 298.15 K (cal/mol K): 33.168
Atomization energy at 0 K (kcal/mol): -1740.0059009021
Atomization energy at 298.15 K (kcal/mol): -1750.494713837
Atomization enthalpy at 298.15 K (kcal/mol): -1760.57062585
Atomization free energy at 298.15 K (kcal/mol): -1618.2904902081