Molecule SMILES: CCC1(O)CNC(=O)C1
Rotational constants A, B, C (GHz): 3.65655, 1.02875, 0.97508
Dipole moment mu (Debye): 5.038
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1294.3664
Zero-point vibrational energy (Hartree): 0.170744
Internal energy at 0 K (Hartree): -440.337562
Internal energy at 298.15 K (Hartree): -440.328243
Enthalpy at 298.15 K (Hartree): -440.327299
Free energy at 298.15 K (Hartree): -440.371574
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -1908.197138172
Atomization energy at 298.15 K (kcal/mol): -1920.124201735
Atomization enthalpy at 298.15 K (kcal/mol): -1931.386105758
Atomization free energy at 298.15 K (kcal/mol): -1773.035464626