Molecule SMILES: OC1=CN=C(N1)C1CO1
Rotational constants A, B, C (GHz): 4.12245, 1.09384, 0.91625
Dipole moment mu (Debye): 2.1521
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1219.2446
Zero-point vibrational energy (Hartree): 0.113588
Internal energy at 0 K (Hartree): -453.952479
Internal energy at 298.15 K (Hartree): -453.944686
Enthalpy at 298.15 K (Hartree): -453.943742
Free energy at 298.15 K (Hartree): -453.985169
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1518.635158409
Atomization energy at 298.15 K (kcal/mol): -1527.076409477
Atomization enthalpy at 298.15 K (kcal/mol): -1535.373333475
Atomization free energy at 298.15 K (kcal/mol): -1415.763215476