Molecule SMILES: CC(=O)C(O)CN1CC1
Rotational constants A, B, C (GHz): 2.83186, 1.01268, 0.83647
Dipole moment mu (Debye): 3.0937
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1416.8446
Zero-point vibrational energy (Hartree): 0.168693
Internal energy at 0 K (Hartree): -440.270265
Internal energy at 298.15 K (Hartree): -440.260488
Enthalpy at 298.15 K (Hartree): -440.259543
Free energy at 298.15 K (Hartree): -440.305678
Heat capacity at 298.15 K (cal/mol K): 35.43
Atomization energy at 0 K (kcal/mol): -1865.9676649991
Atomization energy at 298.15 K (kcal/mol): -1877.60732944
Atomization enthalpy at 298.15 K (kcal/mol): -1888.868605954
Atomization free energy at 298.15 K (kcal/mol): -1731.685131562