Molecule SMILES: CC1(COC=N1)C=O
Rotational constants A, B, C (GHz): 3.14395, 1.91205, 1.65542
Dipole moment mu (Debye): 1.9337
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 833.4332
Zero-point vibrational energy (Hartree): 0.118354
Internal energy at 0 K (Hartree): -399.823657
Internal energy at 298.15 K (Hartree): -399.816097
Enthalpy at 298.15 K (Hartree): -399.815153
Free energy at 298.15 K (Hartree): -399.855934
Heat capacity at 298.15 K (cal/mol K): 26.946
Atomization energy at 0 K (kcal/mol): -1490.2504163031
Atomization energy at 298.15 K (kcal/mol): -1498.837876968
Atomization enthalpy at 298.15 K (kcal/mol): -1507.135428475
Atomization free energy at 298.15 K (kcal/mol): -1389.869056591