Molecule SMILES: OC(C#C)C1COC=N1
Rotational constants A, B, C (GHz): 3.3107, 1.17039, 0.91156
Dipole moment mu (Debye): 1.2361
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1222.2277
Zero-point vibrational energy (Hartree): 0.123575
Internal energy at 0 K (Hartree): -437.851488
Internal energy at 298.15 K (Hartree): -437.842792
Enthalpy at 298.15 K (Hartree): -437.841848
Free energy at 298.15 K (Hartree): -437.885593
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1603.8665683341
Atomization energy at 298.15 K (kcal/mol): -1612.6303590281
Atomization enthalpy at 298.15 K (kcal/mol): -1621.520279031
Atomization free energy at 298.15 K (kcal/mol): -1495.5051766691