Molecule SMILES: CC1CNC(=O)C(C)O1
Rotational constants A, B, C (GHz): 2.72631, 1.36461, 0.96694
Dipole moment mu (Debye): 3.5537
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1244.9049
Zero-point vibrational energy (Hartree): 0.17128
Internal energy at 0 K (Hartree): -440.335096
Internal energy at 298.15 K (Hartree): -440.32597
Enthalpy at 298.15 K (Hartree): -440.325026
Free energy at 298.15 K (Hartree): -440.368894
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1906.6497009781
Atomization energy at 298.15 K (kcal/mol): -1918.697873778
Atomization enthalpy at 298.15 K (kcal/mol): -1929.959777801
Atomization free energy at 298.15 K (kcal/mol): -1771.353740506