Molecule SMILES: C1CC(=O)CNC1
Rotational constants A, B, C (GHz): 4.31465, 2.53414, 1.76931
Dipole moment mu (Debye): 2.5308
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 721.1196
Zero-point vibrational energy (Hartree): 0.139234
Internal energy at 0 K (Hartree): -325.798735
Internal energy at 298.15 K (Hartree): -325.792308
Enthalpy at 298.15 K (Hartree): -325.791364
Free energy at 298.15 K (Hartree): -325.829108
Heat capacity at 298.15 K (cal/mol K): 24.367
Atomization energy at 0 K (kcal/mol): -1514.7929208021
Atomization energy at 298.15 K (kcal/mol): -1524.979901908
Atomization enthalpy at 298.15 K (kcal/mol): -1533.871076929
Atomization free energy at 298.15 K (kcal/mol): -1409.228964259