Molecule SMILES: NC1COC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.1196, 1.6436, 1.15782
Dipole moment mu (Debye): 0.4269
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1006.4809
Zero-point vibrational energy (Hartree): 0.115561
Internal energy at 0 K (Hartree): -453.944499
Internal energy at 298.15 K (Hartree): -453.937311
Enthalpy at 298.15 K (Hartree): -453.936367
Free energy at 298.15 K (Hartree): -453.976548
Heat capacity at 298.15 K (cal/mol K): 27.064
Atomization energy at 0 K (kcal/mol): -1513.6276365891
Atomization energy at 298.15 K (kcal/mol): -1522.448530602
Atomization enthalpy at 298.15 K (kcal/mol): -1530.7454546
Atomization free energy at 298.15 K (kcal/mol): -1410.353460387