Molecule SMILES: OC1C(OC1=N)C1CN1
Rotational constants A, B, C (GHz): 3.07985, 1.19717, 0.98593
Dipole moment mu (Debye): 1.0659
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1206.3959
Zero-point vibrational energy (Hartree): 0.135988
Internal energy at 0 K (Hartree): -455.102696
Internal energy at 298.15 K (Hartree): -455.094092
Enthalpy at 298.15 K (Hartree): -455.093148
Free energy at 298.15 K (Hartree): -455.136614
Heat capacity at 298.15 K (cal/mol K): 31.161
Atomization energy at 0 K (kcal/mol): -1612.555057948
Atomization energy at 298.15 K (kcal/mol): -1622.264504705
Atomization enthalpy at 298.15 K (kcal/mol): -1631.747420713
Atomization free energy at 298.15 K (kcal/mol): -1497.082734295