Molecule SMILES: CC(C)(O)C1CN=CO1
Rotational constants A, B, C (GHz): 2.98246, 1.31373, 1.15195
Dipole moment mu (Debye): 3.2002
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1150.0878
Zero-point vibrational energy (Hartree): 0.169893
Internal energy at 0 K (Hartree): -440.305195
Internal energy at 298.15 K (Hartree): -440.295833
Enthalpy at 298.15 K (Hartree): -440.294889
Free energy at 298.15 K (Hartree): -440.339087
Heat capacity at 298.15 K (cal/mol K): 35.109
Atomization energy at 0 K (kcal/mol): -1887.8865543691
Atomization energy at 298.15 K (kcal/mol): -1899.786635045
Atomization enthalpy at 298.15 K (kcal/mol): -1911.048539068
Atomization free energy at 298.15 K (kcal/mol): -1752.649579743