Molecule SMILES: CC(O)C1(C)CN=CO1
Rotational constants A, B, C (GHz): 2.56435, 1.45207, 1.25859
Dipole moment mu (Debye): 2.325
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1104.2233
Zero-point vibrational energy (Hartree): 0.170345
Internal energy at 0 K (Hartree): -440.308286
Internal energy at 298.15 K (Hartree): -440.299133
Enthalpy at 298.15 K (Hartree): -440.298189
Free energy at 298.15 K (Hartree): -440.341865
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -1889.8261846881
Atomization energy at 298.15 K (kcal/mol): -1901.857414745
Atomization enthalpy at 298.15 K (kcal/mol): -1913.119318768
Atomization free energy at 298.15 K (kcal/mol): -1754.3927997451