Molecule SMILES: N=C1CC(=O)C(O1)C#C
Rotational constants A, B, C (GHz): 2.50422, 1.47085, 1.04363
Dipole moment mu (Debye): 1.351
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1108.0502
Zero-point vibrational energy (Hartree): 0.099063
Internal energy at 0 K (Hartree): -436.677983
Internal energy at 298.15 K (Hartree): -436.669825
Enthalpy at 298.15 K (Hartree): -436.668881
Free energy at 298.15 K (Hartree): -436.711791
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1495.333239203
Atomization energy at 298.15 K (kcal/mol): -1502.657524251
Atomization enthalpy at 298.15 K (kcal/mol): -1510.361452244
Atomization free energy at 298.15 K (kcal/mol): -1400.156439137