Molecule SMILES: C#Cc1ccoc(=O)c1
Rotational constants A, B, C (GHz): 3.73201, 1.20672, 0.91187
Dipole moment mu (Debye): 4.5168
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1170.2114
Zero-point vibrational energy (Hartree): 0.089074
Internal energy at 0 K (Hartree): -419.453073
Internal energy at 298.15 K (Hartree): -419.445728
Enthalpy at 298.15 K (Hartree): -419.444784
Free energy at 298.15 K (Hartree): -419.485043
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1503.1469812711
Atomization energy at 298.15 K (kcal/mol): -1510.093505901
Atomization enthalpy at 298.15 K (kcal/mol): -1517.204437889
Atomization free energy at 298.15 K (kcal/mol): -1413.810407468