Molecule SMILES: O=C1OC=NCC1C#C
Rotational constants A, B, C (GHz): 2.09438, 1.86772, 1.329
Dipole moment mu (Debye): 1.9752
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 977.2107
Zero-point vibrational energy (Hartree): 0.100757
Internal energy at 0 K (Hartree): -436.687824
Internal energy at 298.15 K (Hartree): -436.680097
Enthalpy at 298.15 K (Hartree): -436.679153
Free energy at 298.15 K (Hartree): -436.720394
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1501.508555272
Atomization energy at 298.15 K (kcal/mol): -1509.103296699
Atomization enthalpy at 298.15 K (kcal/mol): -1516.807224692
Atomization free energy at 298.15 K (kcal/mol): -1405.554899064