Molecule SMILES: N=C1NC(CC#C)=CO1
Rotational constants A, B, C (GHz): 3.77132, 1.04077, 0.86062
Dipole moment mu (Debye): 3.4255
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1289.8419
Zero-point vibrational energy (Hartree): 0.112154
Internal energy at 0 K (Hartree): -416.795136
Internal energy at 298.15 K (Hartree): -416.786805
Enthalpy at 298.15 K (Hartree): -416.785861
Free energy at 298.15 K (Hartree): -416.828636
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1556.576862585
Atomization energy at 298.15 K (kcal/mol): -1564.6811413201
Atomization enthalpy at 298.15 K (kcal/mol): -1572.978065318
Atomization free energy at 298.15 K (kcal/mol): -1454.469225614