Molecule SMILES: O=C1NC2C3OC2C3N1
Rotational constants A, B, C (GHz): 4.65775, 1.40903, 1.22664
Dipole moment mu (Debye): 1.8005
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 963.9876
Zero-point vibrational energy (Hartree): 0.114589
Internal energy at 0 K (Hartree): -453.922078
Internal energy at 298.15 K (Hartree): -453.915111
Enthalpy at 298.15 K (Hartree): -453.914166
Free energy at 298.15 K (Hartree): -453.955156
Heat capacity at 298.15 K (cal/mol K): 26.921
Atomization energy at 0 K (kcal/mol): -1499.5582573
Atomization energy at 298.15 K (kcal/mol): -1508.517830802
Atomization enthalpy at 298.15 K (kcal/mol): -1516.814127291
Atomization free energy at 298.15 K (kcal/mol): -1396.929787859