Molecule SMILES: CC1(CC#C)CCOC1
Rotational constants A, B, C (GHz): 2.86296, 1.16581, 1.03714
Dipole moment mu (Debye): 1.6101
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1256.2809
Zero-point vibrational energy (Hartree): 0.18165
Internal energy at 0 K (Hartree): -387.066652
Internal energy at 298.15 K (Hartree): -387.05719
Enthalpy at 298.15 K (Hartree): -387.056246
Free energy at 298.15 K (Hartree): -387.101311
Heat capacity at 298.15 K (cal/mol K): 35.636
Atomization energy at 0 K (kcal/mol): -2023.478699089
Atomization energy at 298.15 K (kcal/mol): -2036.2058366271
Atomization enthalpy at 298.15 K (kcal/mol): -2048.060736655
Atomization free energy at 298.15 K (kcal/mol): -1882.6016735711