Molecule SMILES: CCC1NC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.81417, 1.27772, 0.97334
Dipole moment mu (Debye): 4.0061
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1257.0686
Zero-point vibrational energy (Hartree): 0.172549
Internal energy at 0 K (Hartree): -403.190704
Internal energy at 298.15 K (Hartree): -403.182216
Enthalpy at 298.15 K (Hartree): -403.181272
Free energy at 298.15 K (Hartree): -403.22395
Heat capacity at 298.15 K (cal/mol K): 32.663
Atomization energy at 0 K (kcal/mol): -1952.718274213
Atomization energy at 298.15 K (kcal/mol): -1965.167425264
Atomization enthalpy at 298.15 K (kcal/mol): -1976.429329287
Atomization free energy at 298.15 K (kcal/mol): -1817.331952445