Molecule SMILES: CC1(COC(=N1)C=O)C
Rotational constants A, B, C (GHz): 3.68889, 1.0367, 0.98616
Dipole moment mu (Debye): 3.4525
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1271.2604
Zero-point vibrational energy (Hartree): 0.146044
Internal energy at 0 K (Hartree): -439.116365
Internal energy at 298.15 K (Hartree): -439.107277
Enthalpy at 298.15 K (Hartree): -439.106333
Free energy at 298.15 K (Hartree): -439.150823
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -1769.7366498131
Atomization energy at 298.15 K (kcal/mol): -1780.0315624671
Atomization enthalpy at 298.15 K (kcal/mol): -1790.1074744801
Atomization free energy at 298.15 K (kcal/mol): -1648.225807053