Molecule SMILES: CC#CC1OC=NC1C
Rotational constants A, B, C (GHz): 3.15917, 1.03671, 0.85651
Dipole moment mu (Debye): 2.1853
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1385.1689
Zero-point vibrational energy (Hartree): 0.146732
Internal energy at 0 K (Hartree): -401.941586
Internal energy at 298.15 K (Hartree): -401.932083
Enthalpy at 298.15 K (Hartree): -401.931139
Free energy at 298.15 K (Hartree): -401.978653
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -1796.737107065
Atomization energy at 298.15 K (kcal/mol): -1806.772230993
Atomization enthalpy at 298.15 K (kcal/mol): -1816.848143006
Atomization free energy at 298.15 K (kcal/mol): -1677.119458958