Molecule SMILES: CC1(CO)OC(=N)C=C1
Rotational constants A, B, C (GHz): 2.77456, 1.30966, 1.13405
Dipole moment mu (Debye): 3.9099
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1143.6362
Zero-point vibrational energy (Hartree): 0.147486
Internal energy at 0 K (Hartree): -439.108863
Internal energy at 298.15 K (Hartree): -439.100281
Enthalpy at 298.15 K (Hartree): -439.099337
Free energy at 298.15 K (Hartree): -439.141934
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1765.0290772951
Atomization energy at 298.15 K (kcal/mol): -1775.641509503
Atomization enthalpy at 298.15 K (kcal/mol): -1785.717421516
Atomization free energy at 298.15 K (kcal/mol): -1642.647879552