Molecule SMILES: CC1OC=NC1CC#C
Rotational constants A, B, C (GHz): 3.2316, 1.11858, 0.88582
Dipole moment mu (Debye): 2.1476
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1297.9243
Zero-point vibrational energy (Hartree): 0.146915
Internal energy at 0 K (Hartree): -401.931321
Internal energy at 298.15 K (Hartree): -401.922377
Enthalpy at 298.15 K (Hartree): -401.921433
Free energy at 298.15 K (Hartree): -401.966139
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -1790.29572718
Atomization energy at 298.15 K (kcal/mol): -1800.681628639
Atomization enthalpy at 298.15 K (kcal/mol): -1810.757540652
Atomization free energy at 298.15 K (kcal/mol): -1669.266811332