Molecule SMILES: N=C1CC(C#C)C(=O)O1
Rotational constants A, B, C (GHz): 3.14701, 1.29632, 0.95503
Dipole moment mu (Debye): 2.1728
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1154.2121
Zero-point vibrational energy (Hartree): 0.100269
Internal energy at 0 K (Hartree): -436.703683
Internal energy at 298.15 K (Hartree): -436.695779
Enthalpy at 298.15 K (Hartree): -436.694834
Free energy at 298.15 K (Hartree): -436.736724
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1511.4602205031
Atomization energy at 298.15 K (kcal/mol): -1518.9438928371
Atomization enthalpy at 298.15 K (kcal/mol): -1526.647193321
Atomization free energy at 298.15 K (kcal/mol): -1415.802121034