Molecule SMILES: COC(C)C1NCC1=O
Rotational constants A, B, C (GHz): 2.3306, 1.29589, 1.0436
Dipole moment mu (Debye): 2.2606
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1253.7446
Zero-point vibrational energy (Hartree): 0.168496
Internal energy at 0 K (Hartree): -440.265325
Internal energy at 298.15 K (Hartree): -440.255363
Enthalpy at 298.15 K (Hartree): -440.254419
Free energy at 298.15 K (Hartree): -440.301016
Heat capacity at 298.15 K (cal/mol K): 35.335
Atomization energy at 0 K (kcal/mol): -1862.8677705391
Atomization energy at 298.15 K (kcal/mol): -1874.3913458151
Atomization enthalpy at 298.15 K (kcal/mol): -1885.653249838
Atomization free energy at 298.15 K (kcal/mol): -1728.7596846041