Molecule SMILES: N=C1C2C3OC(=O)N1C23
Rotational constants A, B, C (GHz): 2.71121, 2.18984, 1.50471
Dipole moment mu (Debye): 4.4679
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 836.1376
Zero-point vibrational energy (Hartree): 0.090693
Internal energy at 0 K (Hartree): -452.72745
Internal energy at 298.15 K (Hartree): -452.721315
Enthalpy at 298.15 K (Hartree): -452.720371
Free energy at 298.15 K (Hartree): -452.758086
Heat capacity at 298.15 K (cal/mol K): 24.224
Atomization energy at 0 K (kcal/mol): -1377.770055562
Atomization energy at 298.15 K (kcal/mol): -1385.474611064
Atomization enthalpy at 298.15 K (kcal/mol): -1392.585543052
Atomization free energy at 298.15 K (kcal/mol): -1286.980170915