Molecule SMILES: O=C1OC=NC2COC12
Rotational constants A, B, C (GHz): 2.70215, 1.92801, 1.2825
Dipole moment mu (Debye): 2.9786
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 929.0126
Zero-point vibrational energy (Hartree): 0.102557
Internal energy at 0 K (Hartree): -473.832158
Internal energy at 298.15 K (Hartree): -473.825324
Enthalpy at 298.15 K (Hartree): -473.82438
Free energy at 298.15 K (Hartree): -473.864096
Heat capacity at 298.15 K (cal/mol K): 25.202
Atomization energy at 0 K (kcal/mol): -1455.403586515
Atomization energy at 298.15 K (kcal/mol): -1463.55806597
Atomization enthalpy at 298.15 K (kcal/mol): -1471.261993963
Atomization free energy at 298.15 K (kcal/mol): -1358.7973209471