Molecule SMILES: CC1OC(=N)CC1C=O
Rotational constants A, B, C (GHz): 2.55759, 1.32868, 1.01541
Dipole moment mu (Debye): 2.3331
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1191.5048
Zero-point vibrational energy (Hartree): 0.146976
Internal energy at 0 K (Hartree): -439.120533
Internal energy at 298.15 K (Hartree): -439.111739
Enthalpy at 298.15 K (Hartree): -439.110795
Free energy at 298.15 K (Hartree): -439.154745
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1772.3521073251
Atomization energy at 298.15 K (kcal/mol): -1782.8315076251
Atomization enthalpy at 298.15 K (kcal/mol): -1792.907419638
Atomization free energy at 298.15 K (kcal/mol): -1650.686897351