Molecule SMILES: CC(C)C1N=COC1=O
Rotational constants A, B, C (GHz): 2.58154, 1.48472, 0.9966
Dipole moment mu (Debye): 1.7271
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1179.8656
Zero-point vibrational energy (Hartree): 0.147258
Internal energy at 0 K (Hartree): -439.142437
Internal energy at 298.15 K (Hartree): -439.133794
Enthalpy at 298.15 K (Hartree): -439.13285
Free energy at 298.15 K (Hartree): -439.176041
Heat capacity at 298.15 K (cal/mol K): 31.877
Atomization energy at 0 K (kcal/mol): -1786.097064461
Atomization energy at 298.15 K (kcal/mol): -1796.6712186201
Atomization enthalpy at 298.15 K (kcal/mol): -1806.7471306331
Atomization free energy at 298.15 K (kcal/mol): -1664.050329015