Molecule SMILES: OC1=C2CCN2C(=O)N1
Rotational constants A, B, C (GHz): 2.20593, 1.93588, 1.05443
Dipole moment mu (Debye): 4.074
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1066.0142
Zero-point vibrational energy (Hartree): 0.113595
Internal energy at 0 K (Hartree): -453.955232
Internal energy at 298.15 K (Hartree): -453.947209
Enthalpy at 298.15 K (Hartree): -453.946265
Free energy at 298.15 K (Hartree): -453.988117
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1520.3626906861
Atomization energy at 298.15 K (kcal/mol): -1528.6596146841
Atomization enthalpy at 298.15 K (kcal/mol): -1536.956538682
Atomization free energy at 298.15 K (kcal/mol): -1417.6131120081