Molecule SMILES: CC1C(C)N(C)C1C=O
Rotational constants A, B, C (GHz): 2.23954, 1.34342, 0.9362
Dipole moment mu (Debye): 2.8857
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1322.1951
Zero-point vibrational energy (Hartree): 0.191284
Internal energy at 0 K (Hartree): -404.341756
Internal energy at 298.15 K (Hartree): -404.33135
Enthalpy at 298.15 K (Hartree): -404.330406
Free energy at 298.15 K (Hartree): -404.37747
Heat capacity at 298.15 K (cal/mol K): 37.472
Atomization energy at 0 K (kcal/mol): -2047.162143767
Atomization energy at 298.15 K (kcal/mol): -2060.184838044
Atomization enthalpy at 298.15 K (kcal/mol): -2072.632734077
Atomization free energy at 298.15 K (kcal/mol): -1899.9535524391