Molecule SMILES: CC1COC1CCC#C
Rotational constants A, B, C (GHz): 3.51772, 0.78699, 0.69604
Dipole moment mu (Debye): 2.1388
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1658.7947
Zero-point vibrational energy (Hartree): 0.180659
Internal energy at 0 K (Hartree): -387.043233
Internal energy at 298.15 K (Hartree): -387.033229
Enthalpy at 298.15 K (Hartree): -387.032285
Free energy at 298.15 K (Hartree): -387.079289
Heat capacity at 298.15 K (cal/mol K): 36.16
Atomization energy at 0 K (kcal/mol): -2008.783065818
Atomization energy at 298.15 K (kcal/mol): -2021.170093478
Atomization enthalpy at 298.15 K (kcal/mol): -2033.024993506
Atomization free energy at 298.15 K (kcal/mol): -1868.782670373