Molecule SMILES: CN1CC(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.10933, 1.10418, 0.91607
Dipole moment mu (Debye): 2.9012
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1280.117
Zero-point vibrational energy (Hartree): 0.147318
Internal energy at 0 K (Hartree): -439.141892
Internal energy at 298.15 K (Hartree): -439.132832
Enthalpy at 298.15 K (Hartree): -439.131888
Free energy at 298.15 K (Hartree): -439.176753
Heat capacity at 298.15 K (cal/mol K): 31.77
Atomization energy at 0 K (kcal/mol): -1785.755072056
Atomization energy at 298.15 K (kcal/mol): -1796.0675549621
Atomization enthalpy at 298.15 K (kcal/mol): -1806.143466975
Atomization free energy at 298.15 K (kcal/mol): -1664.4971154231