Molecule SMILES: CC1(O)CNCC(=O)C1
Rotational constants A, B, C (GHz): 2.49544, 1.42437, 1.14337
Dipole moment mu (Debye): 3.8316
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1147.5858
Zero-point vibrational energy (Hartree): 0.171026
Internal energy at 0 K (Hartree): -440.309306
Internal energy at 298.15 K (Hartree): -440.300385
Enthalpy at 298.15 K (Hartree): -440.299441
Free energy at 298.15 K (Hartree): -440.342488
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -1890.466243868
Atomization energy at 298.15 K (kcal/mol): -1902.643056013
Atomization enthalpy at 298.15 K (kcal/mol): -1913.904960036
Atomization free energy at 298.15 K (kcal/mol): -1754.7837378521