Molecule SMILES: CC#CC1OC1CC=O
Rotational constants A, B, C (GHz): 2.95515, 0.76083, 0.64396
Dipole moment mu (Debye): 3.57
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1715.7178
Zero-point vibrational energy (Hartree): 0.132074
Internal energy at 0 K (Hartree): -421.787747
Internal energy at 298.15 K (Hartree): -421.777704
Enthalpy at 298.15 K (Hartree): -421.776759
Free energy at 298.15 K (Hartree): -421.825173
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -1712.4726885091
Atomization energy at 298.15 K (kcal/mol): -1721.2804048331
Atomization enthalpy at 298.15 K (kcal/mol): -1730.7626933321
Atomization free energy at 298.15 K (kcal/mol): -1599.817880266