Molecule SMILES: CC#CC(C)OC=O
Rotational constants A, B, C (GHz): 2.76816, 1.15493, 0.85066
Dipole moment mu (Debye): 4.3859
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1333.6483
Zero-point vibrational energy (Hartree): 0.126942
Internal energy at 0 K (Hartree): -383.741241
Internal energy at 298.15 K (Hartree): -383.731539
Enthalpy at 298.15 K (Hartree): -383.730595
Free energy at 298.15 K (Hartree): -383.778063
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1587.1378059031
Atomization energy at 298.15 K (kcal/mol): -1595.2703225431
Atomization enthalpy at 298.15 K (kcal/mol): -1604.160870055
Atomization free energy at 298.15 K (kcal/mol): -1483.231100629