Molecule SMILES: CC1NC(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.55035, 1.43583, 1.08942
Dipole moment mu (Debye): 3.84
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1168.7202
Zero-point vibrational energy (Hartree): 0.171947
Internal energy at 0 K (Hartree): -403.190389
Internal energy at 298.15 K (Hartree): -403.181887
Enthalpy at 298.15 K (Hartree): -403.180943
Free energy at 298.15 K (Hartree): -403.223455
Heat capacity at 298.15 K (cal/mol K): 33.232
Atomization energy at 0 K (kcal/mol): -1952.520608878
Atomization energy at 298.15 K (kcal/mol): -1964.960974803
Atomization enthalpy at 298.15 K (kcal/mol): -1976.222878826
Atomization free energy at 298.15 K (kcal/mol): -1817.02133549