Molecule SMILES: CC1(CCOC=N1)C=O
Rotational constants A, B, C (GHz): 2.42256, 1.53315, 1.29325
Dipole moment mu (Debye): 1.6008
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1056.4464
Zero-point vibrational energy (Hartree): 0.147586
Internal energy at 0 K (Hartree): -439.112997
Internal energy at 298.15 K (Hartree): -439.104524
Enthalpy at 298.15 K (Hartree): -439.10358
Free energy at 298.15 K (Hartree): -439.146199
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1767.6231995011
Atomization energy at 298.15 K (kcal/mol): -1778.3040301901
Atomization enthalpy at 298.15 K (kcal/mol): -1788.3799422031
Atomization free energy at 298.15 K (kcal/mol): -1645.3242054371