Molecule SMILES: CC(CO)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.47186, 0.88777, 0.76192
Dipole moment mu (Debye): 1.4748
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1503.9476
Zero-point vibrational energy (Hartree): 0.16991
Internal energy at 0 K (Hartree): -440.285675
Internal energy at 298.15 K (Hartree): -440.276057
Enthalpy at 298.15 K (Hartree): -440.275113
Free energy at 298.15 K (Hartree): -440.320569
Heat capacity at 298.15 K (cal/mol K): 35.225
Atomization energy at 0 K (kcal/mol): -1875.6375786891
Atomization energy at 298.15 K (kcal/mol): -1887.377017061
Atomization enthalpy at 298.15 K (kcal/mol): -1898.638921084
Atomization free energy at 298.15 K (kcal/mol): -1741.029368081