Molecule SMILES: OCC#CC1NC1CO
Rotational constants A, B, C (GHz): 3.55602, 0.63734, 0.58367
Dipole moment mu (Debye): 1.642
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1884.2602
Zero-point vibrational energy (Hartree): 0.146464
Internal energy at 0 K (Hartree): -439.009952
Internal energy at 298.15 K (Hartree): -438.999869
Enthalpy at 298.15 K (Hartree): -438.998925
Free energy at 298.15 K (Hartree): -439.047443
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -1702.961534596
Atomization energy at 298.15 K (kcal/mol): -1712.632075795
Atomization enthalpy at 298.15 K (kcal/mol): -1722.707987808
Atomization free energy at 298.15 K (kcal/mol): -1583.353926633