Molecule SMILES: O=CC1=NC2CC2O1
Rotational constants A, B, C (GHz): 6.10572, 1.52255, 1.33866
Dipole moment mu (Debye): 4.0365
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 876.1245
Zero-point vibrational energy (Hartree): 0.095688
Internal energy at 0 K (Hartree): -398.592892
Internal energy at 298.15 K (Hartree): -398.586512
Enthalpy at 298.15 K (Hartree): -398.585568
Free energy at 298.15 K (Hartree): -398.623641
Heat capacity at 298.15 K (cal/mol K): 23.585
Atomization energy at 0 K (kcal/mol): -1345.785921832
Atomization energy at 298.15 K (kcal/mol): -1353.3367376291
Atomization enthalpy at 298.15 K (kcal/mol): -1360.448297126
Atomization free energy at 298.15 K (kcal/mol): -1257.8166901401