Molecule SMILES: OC1C2N=CNC(=O)C12
Rotational constants A, B, C (GHz): 2.50628, 1.82991, 1.44759
Dipole moment mu (Debye): 2.393
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 920.3321
Zero-point vibrational energy (Hartree): 0.114594
Internal energy at 0 K (Hartree): -453.97365
Internal energy at 298.15 K (Hartree): -453.966221
Enthalpy at 298.15 K (Hartree): -453.965277
Free energy at 298.15 K (Hartree): -454.005613
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1531.920151448
Atomization energy at 298.15 K (kcal/mol): -1540.589815792
Atomization enthalpy at 298.15 K (kcal/mol): -1548.88673979
Atomization free energy at 298.15 K (kcal/mol): -1428.592009472