Molecule SMILES: NCC(=O)OCC1CO1
Rotational constants A, B, C (GHz): 5.70448, 0.64861, 0.60741
Dipole moment mu (Debye): 2.2207
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1807.0287
Zero-point vibrational energy (Hartree): 0.146018
Internal energy at 0 K (Hartree): -476.218575
Internal energy at 298.15 K (Hartree): -476.208645
Enthalpy at 298.15 K (Hartree): -476.2077
Free energy at 298.15 K (Hartree): -476.255816
Heat capacity at 298.15 K (cal/mol K): 33.566
Atomization energy at 0 K (kcal/mol): -1697.19849194
Atomization energy at 298.15 K (kcal/mol): -1706.964414507
Atomization enthalpy at 298.15 K (kcal/mol): -1717.039699011
Atomization free energy at 298.15 K (kcal/mol): -1577.177983055