Molecule SMILES: CC1(OC(=O)C1N)C#C
Rotational constants A, B, C (GHz): 2.4821, 1.32484, 1.15653
Dipole moment mu (Debye): 3.2758
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1124.2793
Zero-point vibrational energy (Hartree): 0.121888
Internal energy at 0 K (Hartree): -437.870688
Internal energy at 298.15 K (Hartree): -437.861385
Enthalpy at 298.15 K (Hartree): -437.860441
Free energy at 298.15 K (Hartree): -437.904634
Heat capacity at 298.15 K (cal/mol K): 33.965
Atomization energy at 0 K (kcal/mol): -1615.914741134
Atomization energy at 298.15 K (kcal/mol): -1624.297633865
Atomization enthalpy at 298.15 K (kcal/mol): -1633.187553868
Atomization free energy at 298.15 K (kcal/mol): -1507.453575538