Molecule SMILES: CC#CC1(CO)CC1O
Rotational constants A, B, C (GHz): 1.72968, 1.30443, 0.83002
Dipole moment mu (Debye): 2.3509
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1433.1514
Zero-point vibrational energy (Hartree): 0.155864
Internal energy at 0 K (Hartree): -422.97954
Internal energy at 298.15 K (Hartree): -422.968723
Enthalpy at 298.15 K (Hartree): -422.967779
Free energy at 298.15 K (Hartree): -423.016984
Heat capacity at 298.15 K (cal/mol K): 37.561
Atomization energy at 0 K (kcal/mol): -1832.4819022321
Atomization energy at 298.15 K (kcal/mol): -1842.5810320781
Atomization enthalpy at 298.15 K (kcal/mol): -1853.249940096
Atomization free energy at 298.15 K (kcal/mol): -1706.467427379