Molecule SMILES: N=C1OCC=C1NC=O
Rotational constants A, B, C (GHz): 3.25713, 1.25568, 0.91148
Dipole moment mu (Debye): 1.2001
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1194.2119
Zero-point vibrational energy (Hartree): 0.114359
Internal energy at 0 K (Hartree): -454.001077
Internal energy at 298.15 K (Hartree): -453.993408
Enthalpy at 298.15 K (Hartree): -453.992463
Free energy at 298.15 K (Hartree): -454.033684
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1549.1308407911
Atomization energy at 298.15 K (kcal/mol): -1557.649902975
Atomization enthalpy at 298.15 K (kcal/mol): -1565.946199464
Atomization free energy at 298.15 K (kcal/mol): -1446.206814611