Molecule SMILES: CC(C)(O)C1CNC1=O
Rotational constants A, B, C (GHz): 2.50875, 1.4203, 1.12775
Dipole moment mu (Debye): 2.5337
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1157.3625
Zero-point vibrational energy (Hartree): 0.169503
Internal energy at 0 K (Hartree): -440.316404
Internal energy at 298.15 K (Hartree): -440.306817
Enthalpy at 298.15 K (Hartree): -440.305873
Free energy at 298.15 K (Hartree): -440.350386
Heat capacity at 298.15 K (cal/mol K): 36.306
Atomization energy at 0 K (kcal/mol): -1894.9203027501
Atomization energy at 298.15 K (kcal/mol): -1906.6791939011
Atomization enthalpy at 298.15 K (kcal/mol): -1917.941097924
Atomization free energy at 298.15 K (kcal/mol): -1759.7398039341