Molecule SMILES: OC(C#C)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.39034, 1.03956, 0.84091
Dipole moment mu (Debye): 3.0095
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1319.985
Zero-point vibrational energy (Hartree): 0.122138
Internal energy at 0 K (Hartree): -437.839461
Internal energy at 298.15 K (Hartree): -437.830472
Enthalpy at 298.15 K (Hartree): -437.829528
Free energy at 298.15 K (Hartree): -437.873727
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -1596.3195175911
Atomization energy at 298.15 K (kcal/mol): -1604.899448148
Atomization enthalpy at 298.15 K (kcal/mol): -1613.789368151
Atomization free energy at 298.15 K (kcal/mol): -1488.059154875