Molecule SMILES: C#CCC1OC1C1CC1
Rotational constants A, B, C (GHz): 5.01294, 0.74606, 0.6999
Dipole moment mu (Debye): 2.1654
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1630.1164
Zero-point vibrational energy (Hartree): 0.157076
Internal energy at 0 K (Hartree): -385.818855
Internal energy at 298.15 K (Hartree): -385.809566
Enthalpy at 298.15 K (Hartree): -385.808621
Free energy at 298.15 K (Hartree): -385.854016
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -1868.32647133
Atomization energy at 298.15 K (kcal/mol): -1879.3850624371
Atomization enthalpy at 298.15 K (kcal/mol): -1890.053342946
Atomization free energy at 298.15 K (kcal/mol): -1741.135417102