Molecule SMILES: O=C1NC=C(N1)C1CO1
Rotational constants A, B, C (GHz): 4.21369, 1.07807, 0.91059
Dipole moment mu (Debye): 4.2506
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1220.7993
Zero-point vibrational energy (Hartree): 0.113995
Internal energy at 0 K (Hartree): -453.977846
Internal energy at 298.15 K (Hartree): -453.970134
Enthalpy at 298.15 K (Hartree): -453.96919
Free energy at 298.15 K (Hartree): -454.010519
Heat capacity at 298.15 K (cal/mol K): 28.769
Atomization energy at 0 K (kcal/mol): -1534.553179212
Atomization energy at 298.15 K (kcal/mol): -1543.045258509
Atomization enthalpy at 298.15 K (kcal/mol): -1551.342182507
Atomization free energy at 298.15 K (kcal/mol): -1431.670568626