Molecule SMILES: C1CN1C(=O)CCCO
Rotational constants A, B, C (GHz): 4.9673, 0.63462, 0.58152
Dipole moment mu (Debye): 4.1008
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1889.7437
Zero-point vibrational energy (Hartree): 0.169051
Internal energy at 0 K (Hartree): -440.277765
Internal energy at 298.15 K (Hartree): -440.267518
Enthalpy at 298.15 K (Hartree): -440.266574
Free energy at 298.15 K (Hartree): -440.314823
Heat capacity at 298.15 K (cal/mol K): 35.349
Atomization energy at 0 K (kcal/mol): -1870.6739824991
Atomization energy at 298.15 K (kcal/mol): -1882.01871771
Atomization enthalpy at 298.15 K (kcal/mol): -1893.280621733
Atomization free energy at 298.15 K (kcal/mol): -1737.423701367