Molecule SMILES: C#CCC12OC1C1CC21
Rotational constants A, B, C (GHz): 3.47874, 1.22515, 1.06788
Dipole moment mu (Debye): 1.4352
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1150.6855
Zero-point vibrational energy (Hartree): 0.133957
Internal energy at 0 K (Hartree): -384.575743
Internal energy at 298.15 K (Hartree): -384.567784
Enthalpy at 298.15 K (Hartree): -384.56684
Free energy at 298.15 K (Hartree): -384.608502
Heat capacity at 298.15 K (cal/mol K): 31.21
Atomization energy at 0 K (kcal/mol): -1716.114123236
Atomization energy at 298.15 K (kcal/mol): -1726.2301958251
Atomization enthalpy at 298.15 K (kcal/mol): -1735.713111833
Atomization free energy at 298.15 K (kcal/mol): -1600.786754162