Molecule SMILES: CC#CCOC1CC1
Rotational constants A, B, C (GHz): 8.45067, 0.71283, 0.69754
Dipole moment mu (Debye): 0.8754
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1658.3229
Zero-point vibrational energy (Hartree): 0.151233
Internal energy at 0 K (Hartree): -347.750002
Internal energy at 298.15 K (Hartree): -347.74062
Enthalpy at 298.15 K (Hartree): -347.739676
Free energy at 298.15 K (Hartree): -347.785962
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -1728.968645101
Atomization energy at 298.15 K (kcal/mol): -1739.079697618
Atomization enthalpy at 298.15 K (kcal/mol): -1749.15623714
Atomization free energy at 298.15 K (kcal/mol): -1611.406088969