Molecule SMILES: CNC(=O)OCCCO
Rotational constants A, B, C (GHz): 7.00482, 0.51524, 0.48576
Dipole moment mu (Debye): 1.0697
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 2224.7646
Zero-point vibrational energy (Hartree): 0.168901
Internal energy at 0 K (Hartree): -477.458702
Internal energy at 298.15 K (Hartree): -477.447432
Enthalpy at 298.15 K (Hartree): -477.446487
Free energy at 298.15 K (Hartree): -477.497291
Heat capacity at 298.15 K (cal/mol K): 37.239
Atomization energy at 0 K (kcal/mol): -1847.5377256691
Atomization energy at 298.15 K (kcal/mol): -1858.239891664
Atomization enthalpy at 298.15 K (kcal/mol): -1869.501168178
Atomization free energy at 298.15 K (kcal/mol): -1714.992137144