Molecule SMILES: CC1N=COCC1(C)O
Rotational constants A, B, C (GHz): 2.14918, 1.77828, 1.33556
Dipole moment mu (Debye): 3.08
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1057.9346
Zero-point vibrational energy (Hartree): 0.17058
Internal energy at 0 K (Hartree): -440.30114
Internal energy at 298.15 K (Hartree): -440.29213
Enthalpy at 298.15 K (Hartree): -440.291186
Free energy at 298.15 K (Hartree): -440.334084
Heat capacity at 298.15 K (cal/mol K): 34.863
Atomization energy at 0 K (kcal/mol): -1885.342005374
Atomization energy at 298.15 K (kcal/mol): -1897.462969218
Atomization enthalpy at 298.15 K (kcal/mol): -1908.724873241
Atomization free energy at 298.15 K (kcal/mol): -1749.510152216