Molecule SMILES: COC1(CNC1=N)C=O
Rotational constants A, B, C (GHz): 2.21945, 1.49912, 1.28145
Dipole moment mu (Debye): 4.1738
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1076.9792
Zero-point vibrational energy (Hartree): 0.134093
Internal energy at 0 K (Hartree): -455.122443
Internal energy at 298.15 K (Hartree): -455.113209
Enthalpy at 298.15 K (Hartree): -455.112265
Free energy at 298.15 K (Hartree): -455.156519
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1624.946478171
Atomization energy at 298.15 K (kcal/mol): -1634.260594258
Atomization enthalpy at 298.15 K (kcal/mol): -1643.743510266
Atomization free energy at 298.15 K (kcal/mol): -1509.5733009401