Molecule SMILES: C(C#CC1CC1)C1CO1
Rotational constants A, B, C (GHz): 4.76473, 0.61274, 0.57624
Dipole moment mu (Debye): 1.4065
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1950.1512
Zero-point vibrational energy (Hartree): 0.158204
Internal energy at 0 K (Hartree): -385.824686
Internal energy at 298.15 K (Hartree): -385.815367
Enthalpy at 298.15 K (Hartree): -385.814423
Free energy at 298.15 K (Hartree): -385.860986
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1871.985476309
Atomization energy at 298.15 K (kcal/mol): -1883.0252421461
Atomization enthalpy at 298.15 K (kcal/mol): -1893.694150164
Atomization free energy at 298.15 K (kcal/mol): -1745.5091548321