Molecule SMILES: O=C1CC2CNC(=O)N12
Rotational constants A, B, C (GHz): 2.54929, 1.88886, 1.18374
Dipole moment mu (Debye): 6.3238
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 988.2176
Zero-point vibrational energy (Hartree): 0.115065
Internal energy at 0 K (Hartree): -454.002652
Internal energy at 298.15 K (Hartree): -453.995509
Enthalpy at 298.15 K (Hartree): -453.994565
Free energy at 298.15 K (Hartree): -454.034639
Heat capacity at 298.15 K (cal/mol K): 26.863
Atomization energy at 0 K (kcal/mol): -1550.1191674661
Atomization energy at 298.15 K (kcal/mol): -1558.9682993841
Atomization enthalpy at 298.15 K (kcal/mol): -1567.2652233821
Atomization free energy at 298.15 K (kcal/mol): -1446.806085706