Molecule SMILES: CC(C#C)C1COC=N1
Rotational constants A, B, C (GHz): 2.52115, 1.39732, 1.16447
Dipole moment mu (Debye): 1.3987
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1129.6918
Zero-point vibrational energy (Hartree): 0.147327
Internal energy at 0 K (Hartree): -401.930243
Internal energy at 298.15 K (Hartree): -401.921407
Enthalpy at 298.15 K (Hartree): -401.920463
Free energy at 298.15 K (Hartree): -401.964206
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1789.6192724781
Atomization energy at 298.15 K (kcal/mol): -1800.0729449091
Atomization enthalpy at 298.15 K (kcal/mol): -1810.148856922
Atomization free energy at 298.15 K (kcal/mol): -1668.0538364351