Molecule SMILES: CC1CN(C)C1C=O
Rotational constants A, B, C (GHz): 2.56413, 1.86568, 1.20248
Dipole moment mu (Debye): 2.7544
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1041.5366
Zero-point vibrational energy (Hartree): 0.163503
Internal energy at 0 K (Hartree): -365.048217
Internal energy at 298.15 K (Hartree): -365.039319
Enthalpy at 298.15 K (Hartree): -365.038375
Free energy at 298.15 K (Hartree): -365.082101
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -1767.154450278
Atomization energy at 298.15 K (kcal/mol): -1778.457142386
Atomization enthalpy at 298.15 K (kcal/mol): -1789.126677913
Atomization free energy at 298.15 K (kcal/mol): -1641.295597657