Molecule SMILES: CC1(C)C(=N)OCC1=O
Rotational constants A, B, C (GHz): 2.21724, 1.75244, 1.25183
Dipole moment mu (Debye): 1.0352
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1054.1186
Zero-point vibrational energy (Hartree): 0.146223
Internal energy at 0 K (Hartree): -439.129904
Internal energy at 298.15 K (Hartree): -439.12078
Enthalpy at 298.15 K (Hartree): -439.119836
Free energy at 298.15 K (Hartree): -439.164644
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1778.2324941641
Atomization energy at 298.15 K (kcal/mol): -1788.5048164941
Atomization enthalpy at 298.15 K (kcal/mol): -1798.5807285071
Atomization free energy at 298.15 K (kcal/mol): -1656.8986089421