Molecule SMILES: CN(CC=O)C1CC1O
Rotational constants A, B, C (GHz): 4.2102, 0.77209, 0.72132
Dipole moment mu (Debye): 3.8935
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1576.833
Zero-point vibrational energy (Hartree): 0.167913
Internal energy at 0 K (Hartree): -440.240625
Internal energy at 298.15 K (Hartree): -440.230602
Enthalpy at 298.15 K (Hartree): -440.229658
Free energy at 298.15 K (Hartree): -440.27641
Heat capacity at 298.15 K (cal/mol K): 36.188
Atomization energy at 0 K (kcal/mol): -1847.3682982391
Atomization energy at 298.15 K (kcal/mol): -1858.853595466
Atomization enthalpy at 298.15 K (kcal/mol): -1870.115499489
Atomization free energy at 298.15 K (kcal/mol): -1713.31919815