Molecule SMILES: CC1NC1C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.80886, 1.12104, 0.9163
Dipole moment mu (Debye): 3.9595
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1309.6987
Zero-point vibrational energy (Hartree): 0.159131
Internal energy at 0 K (Hartree): -456.357847
Internal energy at 298.15 K (Hartree): -456.348402
Enthalpy at 298.15 K (Hartree): -456.347457
Free energy at 298.15 K (Hartree): -456.392407
Heat capacity at 298.15 K (cal/mol K): 35.273
Atomization energy at 0 K (kcal/mol): -1772.3219868931
Atomization energy at 298.15 K (kcal/mol): -1783.280804069
Atomization enthalpy at 298.15 K (kcal/mol): -1793.949084578
Atomization free energy at 298.15 K (kcal/mol): -1643.881562246