Molecule SMILES: CC1(COC(=O)O1)C#C
Rotational constants A, B, C (GHz): 2.74118, 1.33417, 1.22518
Dipole moment mu (Debye): 5.1598
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1072.3367
Zero-point vibrational energy (Hartree): 0.11099
Internal energy at 0 K (Hartree): -457.780271
Internal energy at 298.15 K (Hartree): -457.77197
Enthalpy at 298.15 K (Hartree): -457.771026
Free energy at 298.15 K (Hartree): -457.813434
Heat capacity at 298.15 K (cal/mol K): 30.509
Atomization energy at 0 K (kcal/mol): -1571.4481983761
Atomization energy at 298.15 K (kcal/mol): -1579.5713023811
Atomization enthalpy at 298.15 K (kcal/mol): -1587.8682263791
Atomization free energy at 298.15 K (kcal/mol): -1469.233257366