Molecule SMILES: OC1(CC1)C1CC1C#C
Rotational constants A, B, C (GHz): 2.7056, 1.30928, 1.09931
Dipole moment mu (Debye): 1.3756
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1176.2578
Zero-point vibrational energy (Hartree): 0.157413
Internal energy at 0 K (Hartree): -385.827586
Internal energy at 298.15 K (Hartree): -385.818702
Enthalpy at 298.15 K (Hartree): -385.817758
Free energy at 298.15 K (Hartree): -385.860898
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1873.805252409
Atomization energy at 298.15 K (kcal/mol): -1885.1179846611
Atomization enthalpy at 298.15 K (kcal/mol): -1895.786892679
Atomization free energy at 298.15 K (kcal/mol): -1745.4539340401