Molecule SMILES: CCC(O)C1NC1C
Rotational constants A, B, C (GHz): 3.66879, 1.16664, 1.0286
Dipole moment mu (Debye): 2.2588
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1248.0309
Zero-point vibrational energy (Hartree): 0.187284
Internal energy at 0 K (Hartree): -366.241619
Internal energy at 298.15 K (Hartree): -366.231842
Enthalpy at 298.15 K (Hartree): -366.230898
Free energy at 298.15 K (Hartree): -366.276462
Heat capacity at 298.15 K (cal/mol K): 35.286
Atomization energy at 0 K (kcal/mol): -1888.1733259821
Atomization energy at 298.15 K (kcal/mol): -1900.701543167
Atomization enthalpy at 298.15 K (kcal/mol): -1912.557070704
Atomization free energy at 298.15 K (kcal/mol): -1749.54529272