Molecule SMILES: OCC#CC1CNC1=O
Rotational constants A, B, C (GHz): 4.03782, 0.68774, 0.62469
Dipole moment mu (Debye): 2.949
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1735.4826
Zero-point vibrational energy (Hartree): 0.12339
Internal energy at 0 K (Hartree): -437.86503
Internal energy at 298.15 K (Hartree): -437.855599
Enthalpy at 298.15 K (Hartree): -437.854655
Free energy at 298.15 K (Hartree): -437.901986
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -1612.3642952121
Atomization energy at 298.15 K (kcal/mol): -1620.666866791
Atomization enthalpy at 298.15 K (kcal/mol): -1629.556786794
Atomization free energy at 298.15 K (kcal/mol): -1505.7919317061