Molecule SMILES: C1C2C1C1N=COC21
Rotational constants A, B, C (GHz): 4.12102, 2.39283, 2.10366
Dipole moment mu (Debye): 1.8026
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 690.2728
Zero-point vibrational energy (Hartree): 0.121979
Internal energy at 0 K (Hartree): -362.640089
Internal energy at 298.15 K (Hartree): -362.634532
Enthalpy at 298.15 K (Hartree): -362.633588
Free energy at 298.15 K (Hartree): -362.669534
Heat capacity at 298.15 K (cal/mol K): 22.637
Atomization energy at 0 K (kcal/mol): -1511.735696954
Atomization energy at 298.15 K (kcal/mol): -1521.580685655
Atomization enthalpy at 298.15 K (kcal/mol): -1529.878237162
Atomization free energy at 298.15 K (kcal/mol): -1409.833255426