Molecule SMILES: CC(O)C1CC2NC12C
Rotational constants A, B, C (GHz): 2.49197, 1.34368, 1.03594
Dipole moment mu (Debye): 2.3829
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1254.6984
Zero-point vibrational energy (Hartree): 0.193102
Internal energy at 0 K (Hartree): -404.310842
Internal energy at 298.15 K (Hartree): -404.301185
Enthalpy at 298.15 K (Hartree): -404.300241
Free energy at 298.15 K (Hartree): -404.344908
Heat capacity at 298.15 K (cal/mol K): 37.003
Atomization energy at 0 K (kcal/mol): -2027.763330541
Atomization energy at 298.15 K (kcal/mol): -2041.256029059
Atomization enthalpy at 298.15 K (kcal/mol): -2053.703925092
Atomization free energy at 298.15 K (kcal/mol): -1879.520604381