Molecule SMILES: CCC1OC1C(C)C#C
Rotational constants A, B, C (GHz): 2.53664, 1.12739, 0.88581
Dipole moment mu (Debye): 1.7572
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1409.5859
Zero-point vibrational energy (Hartree): 0.17931
Internal energy at 0 K (Hartree): -387.040191
Internal energy at 298.15 K (Hartree): -387.029766
Enthalpy at 298.15 K (Hartree): -387.028822
Free energy at 298.15 K (Hartree): -387.076354
Heat capacity at 298.15 K (cal/mol K): 37.831
Atomization energy at 0 K (kcal/mol): -2006.87418344
Atomization energy at 298.15 K (kcal/mol): -2018.997029811
Atomization enthalpy at 298.15 K (kcal/mol): -2030.851929839
Atomization free energy at 298.15 K (kcal/mol): -1866.940931458