Molecule SMILES: COC(=O)N1CCC1C
Rotational constants A, B, C (GHz): 3.21001, 1.10839, 0.87283
Dipole moment mu (Debye): 2.3566
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1372.7424
Zero-point vibrational energy (Hartree): 0.170116
Internal energy at 0 K (Hartree): -440.31839
Internal energy at 298.15 K (Hartree): -440.308474
Enthalpy at 298.15 K (Hartree): -440.30753
Free energy at 298.15 K (Hartree): -440.354059
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -1896.1665356241
Atomization energy at 298.15 K (kcal/mol): -1907.718976314
Atomization enthalpy at 298.15 K (kcal/mol): -1918.980880337
Atomization free energy at 298.15 K (kcal/mol): -1762.0446444911