Molecule SMILES: CCC#CC1CC1OC
Rotational constants A, B, C (GHz): 3.61005, 0.66861, 0.59767
Dipole moment mu (Debye): 1.1128
Isotropic polarizability alpha (Bohr^3): 91.17
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1958.1516
Zero-point vibrational energy (Hartree): 0.180115
Internal energy at 0 K (Hartree): -387.040795
Internal energy at 298.15 K (Hartree): -387.03018
Enthalpy at 298.15 K (Hartree): -387.029236
Free energy at 298.15 K (Hartree): -387.078135
Heat capacity at 298.15 K (cal/mol K): 37.144
Atomization energy at 0 K (kcal/mol): -2007.2531988761
Atomization energy at 298.15 K (kcal/mol): -2019.2568185371
Atomization enthalpy at 298.15 K (kcal/mol): -2031.111718565
Atomization free energy at 298.15 K (kcal/mol): -1868.058524987