Molecule SMILES: C#CCC1(COC1)O
Rotational constants A, B, C (GHz): 4.16262, 1.39287, 1.30223
Dipole moment mu (Debye): 2.0247
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 973.5452
Zero-point vibrational energy (Hartree): 0.128398
Internal energy at 0 K (Hartree): -383.680071
Internal energy at 298.15 K (Hartree): -383.671911
Enthalpy at 298.15 K (Hartree): -383.670967
Free energy at 298.15 K (Hartree): -383.712749
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1548.7530803731
Atomization energy at 298.15 K (kcal/mol): -1557.853215891
Atomization enthalpy at 298.15 K (kcal/mol): -1566.743763403
Atomization free energy at 298.15 K (kcal/mol): -1442.245977803