Molecule SMILES: OC(C#C)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.42057, 1.03572, 0.84009
Dipole moment mu (Debye): 3.9961
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1297.72
Zero-point vibrational energy (Hartree): 0.110101
Internal energy at 0 K (Hartree): -457.744082
Internal energy at 298.15 K (Hartree): -457.735258
Enthalpy at 298.15 K (Hartree): -457.734314
Free energy at 298.15 K (Hartree): -457.778228
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1548.7392751751
Atomization energy at 298.15 K (kcal/mol): -1556.5341919731
Atomization enthalpy at 298.15 K (kcal/mol): -1564.831115971
Atomization free energy at 298.15 K (kcal/mol): -1447.1411755121