Molecule SMILES: NC(=O)OC1CC1C#C
Rotational constants A, B, C (GHz): 2.50959, 1.22222, 1.00681
Dipole moment mu (Debye): 2.1635
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1216.07
Zero-point vibrational energy (Hartree): 0.122342
Internal energy at 0 K (Hartree): -437.877597
Internal energy at 298.15 K (Hartree): -437.868442
Enthalpy at 298.15 K (Hartree): -437.867498
Free energy at 298.15 K (Hartree): -437.912486
Heat capacity at 298.15 K (cal/mol K): 33.502
Atomization energy at 0 K (kcal/mol): -1620.250200815
Atomization energy at 298.15 K (kcal/mol): -1628.725964878
Atomization enthalpy at 298.15 K (kcal/mol): -1637.615884881
Atomization free energy at 298.15 K (kcal/mol): -1512.380776206