Molecule SMILES: C1CN1CC(=O)CCO
Rotational constants A, B, C (GHz): 3.014, 0.78906, 0.67558
Dipole moment mu (Debye): 1.2915
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1688.0423
Zero-point vibrational energy (Hartree): 0.168389
Internal energy at 0 K (Hartree): -440.258438
Internal energy at 298.15 K (Hartree): -440.248254
Enthalpy at 298.15 K (Hartree): -440.24731
Free energy at 298.15 K (Hartree): -440.29544
Heat capacity at 298.15 K (cal/mol K): 35.505
Atomization energy at 0 K (kcal/mol): -1858.5461160561
Atomization energy at 298.15 K (kcal/mol): -1869.930384334
Atomization enthalpy at 298.15 K (kcal/mol): -1881.1922883571
Atomization free energy at 298.15 K (kcal/mol): -1725.26069442