Molecule SMILES: CC#CC1COC(=N)O1
Rotational constants A, B, C (GHz): 3.44766, 0.92053, 0.84703
Dipole moment mu (Debye): 4.5246
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1414.7678
Zero-point vibrational energy (Hartree): 0.123879
Internal energy at 0 K (Hartree): -437.878197
Internal energy at 298.15 K (Hartree): -437.869309
Enthalpy at 298.15 K (Hartree): -437.868365
Free energy at 298.15 K (Hartree): -437.914182
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1620.6267062151
Atomization energy at 298.15 K (kcal/mol): -1629.270015181
Atomization enthalpy at 298.15 K (kcal/mol): -1638.159935184
Atomization free energy at 298.15 K (kcal/mol): -1513.44503147