Molecule SMILES: CC#CC1OC(=O)C1N
Rotational constants A, B, C (GHz): 3.20264, 0.93675, 0.8408
Dipole moment mu (Debye): 3.5993
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1408.4045
Zero-point vibrational energy (Hartree): 0.122985
Internal energy at 0 K (Hartree): -437.876162
Internal energy at 298.15 K (Hartree): -437.866641
Enthalpy at 298.15 K (Hartree): -437.865697
Free energy at 298.15 K (Hartree): -437.912275
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1619.3497254001
Atomization energy at 298.15 K (kcal/mol): -1627.595821169
Atomization enthalpy at 298.15 K (kcal/mol): -1636.4857411721
Atomization free energy at 298.15 K (kcal/mol): -1512.2483718071