Molecule SMILES: CC#CC1(CC=O)CO1
Rotational constants A, B, C (GHz): 1.73199, 1.24454, 0.79028
Dipole moment mu (Debye): 2.8604
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1456.2685
Zero-point vibrational energy (Hartree): 0.131619
Internal energy at 0 K (Hartree): -421.786483
Internal energy at 298.15 K (Hartree): -421.776348
Enthalpy at 298.15 K (Hartree): -421.775404
Free energy at 298.15 K (Hartree): -421.8241
Heat capacity at 298.15 K (cal/mol K): 34.074
Atomization energy at 0 K (kcal/mol): -1711.679517133
Atomization energy at 298.15 K (kcal/mol): -1720.4295026291
Atomization enthalpy at 298.15 K (kcal/mol): -1729.912418637
Atomization free energy at 298.15 K (kcal/mol): -1599.1445631091