Molecule SMILES: CN=C1NC(C#C)C1O
Rotational constants A, B, C (GHz): 3.17183, 1.07355, 0.91206
Dipole moment mu (Debye): 3.2248
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1307.8917
Zero-point vibrational energy (Hartree): 0.133128
Internal energy at 0 K (Hartree): -417.949424
Internal energy at 298.15 K (Hartree): -417.939493
Enthalpy at 298.15 K (Hartree): -417.938549
Free energy at 298.15 K (Hartree): -417.984806
Heat capacity at 298.15 K (cal/mol K): 35.035
Atomization energy at 0 K (kcal/mol): -1653.051351263
Atomization energy at 298.15 K (kcal/mol): -1661.9287210861
Atomization enthalpy at 298.15 K (kcal/mol): -1671.411637094
Atomization free energy at 298.15 K (kcal/mol): -1538.753724458