Molecule SMILES: OC12CNC1C2OC=N
Rotational constants A, B, C (GHz): 3.43439, 1.12038, 0.99268
Dipole moment mu (Debye): 3.1969
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1210.2496
Zero-point vibrational energy (Hartree): 0.135322
Internal energy at 0 K (Hartree): -455.072336
Internal energy at 298.15 K (Hartree): -455.063709
Enthalpy at 298.15 K (Hartree): -455.062764
Free energy at 298.15 K (Hartree): -455.105975
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1593.5038847081
Atomization energy at 298.15 K (kcal/mol): -1603.198898758
Atomization enthalpy at 298.15 K (kcal/mol): -1612.681187257
Atomization free energy at 298.15 K (kcal/mol): -1477.856486044