Molecule SMILES: CC#CC1OC1C1CC1
Rotational constants A, B, C (GHz): 2.77668, 0.88166, 0.73112
Dipole moment mu (Debye): 2.1145
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1610.535
Zero-point vibrational energy (Hartree): 0.157174
Internal energy at 0 K (Hartree): -385.830985
Internal energy at 298.15 K (Hartree): -385.821301
Enthalpy at 298.15 K (Hartree): -385.820357
Free energy at 298.15 K (Hartree): -385.867283
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1875.9381555
Atomization energy at 298.15 K (kcal/mol): -1886.7488805521
Atomization enthalpy at 298.15 K (kcal/mol): -1897.41778857
Atomization free energy at 298.15 K (kcal/mol): -1749.460579005