Molecule SMILES: OCC#CC1CN1C=O
Rotational constants A, B, C (GHz): 3.08587, 0.76579, 0.66747
Dipole moment mu (Debye): 4.0041
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1649.7718
Zero-point vibrational energy (Hartree): 0.122366
Internal energy at 0 K (Hartree): -437.833924
Internal energy at 298.15 K (Hartree): -437.824393
Enthalpy at 298.15 K (Hartree): -437.823449
Free energy at 298.15 K (Hartree): -437.870274
Heat capacity at 298.15 K (cal/mol K): 32.408
Atomization energy at 0 K (kcal/mol): -1592.8450002581
Atomization energy at 298.15 K (kcal/mol): -1601.084820937
Atomization enthalpy at 298.15 K (kcal/mol): -1609.97474094
Atomization free energy at 298.15 K (kcal/mol): -1485.8923662981