Molecule SMILES: CN1CC(C)(O)CC1=O
Rotational constants A, B, C (GHz): 2.72356, 1.26345, 1.06792
Dipole moment mu (Debye): 3.0971
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1212.5234
Zero-point vibrational energy (Hartree): 0.17015
Internal energy at 0 K (Hartree): -440.338664
Internal energy at 298.15 K (Hartree): -440.32917
Enthalpy at 298.15 K (Hartree): -440.328226
Free energy at 298.15 K (Hartree): -440.372671
Heat capacity at 298.15 K (cal/mol K): 35.462
Atomization energy at 0 K (kcal/mol): -1908.88865309
Atomization energy at 298.15 K (kcal/mol): -1920.705902578
Atomization enthalpy at 298.15 K (kcal/mol): -1931.967806601
Atomization free energy at 298.15 K (kcal/mol): -1773.723841999