Molecule SMILES: OC1(CC1OC=N)C#C
Rotational constants A, B, C (GHz): 3.37354, 0.97839, 0.92262
Dipole moment mu (Debye): 3.806
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1303.7481
Zero-point vibrational energy (Hartree): 0.120708
Internal energy at 0 K (Hartree): -437.816113
Internal energy at 298.15 K (Hartree): -437.806694
Enthalpy at 298.15 K (Hartree): -437.805749
Free energy at 298.15 K (Hartree): -437.850608
Heat capacity at 298.15 K (cal/mol K): 34.098
Atomization energy at 0 K (kcal/mol): -1581.668437459
Atomization energy at 298.15 K (kcal/mol): -1589.978539146
Atomization enthalpy at 298.15 K (kcal/mol): -1598.86783164
Atomization free energy at 298.15 K (kcal/mol): -1473.551774304