Molecule SMILES: C#CCOC1CC1
Rotational constants A, B, C (GHz): 5.36104, 1.78885, 1.43825
Dipole moment mu (Debye): 0.9912
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 840.6233
Zero-point vibrational energy (Hartree): 0.123115
Internal energy at 0 K (Hartree): -308.449457
Internal energy at 298.15 K (Hartree): -308.44201
Enthalpy at 298.15 K (Hartree): -308.441066
Free energy at 298.15 K (Hartree): -308.481426
Heat capacity at 298.15 K (cal/mol K): 26.902
Atomization energy at 0 K (kcal/mol): -1444.564623558
Atomization energy at 298.15 K (kcal/mol): -1453.223620249
Atomization enthalpy at 298.15 K (kcal/mol): -1461.521799265
Atomization free energy at 298.15 K (kcal/mol): -1346.995759184