Molecule SMILES: C#CCC1C2CC1OC2
Rotational constants A, B, C (GHz): 3.94741, 1.03929, 0.98157
Dipole moment mu (Debye): 1.1993
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1255.6357
Zero-point vibrational energy (Hartree): 0.159972
Internal energy at 0 K (Hartree): -385.827849
Internal energy at 298.15 K (Hartree): -385.819958
Enthalpy at 298.15 K (Hartree): -385.819013
Free energy at 298.15 K (Hartree): -385.860607
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1873.9702872761
Atomization energy at 298.15 K (kcal/mol): -1885.9061359651
Atomization enthalpy at 298.15 K (kcal/mol): -1896.574416474
Atomization free energy at 298.15 K (kcal/mol): -1745.2713289211