Molecule SMILES: CC1=NCC(=O)CCO1
Rotational constants A, B, C (GHz): 2.98212, 1.28989, 1.00737
Dipole moment mu (Debye): 3.1022
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1195.4291
Zero-point vibrational energy (Hartree): 0.147145
Internal energy at 0 K (Hartree): -439.11649
Internal energy at 298.15 K (Hartree): -439.107722
Enthalpy at 298.15 K (Hartree): -439.106778
Free energy at 298.15 K (Hartree): -439.15113
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1769.815088438
Atomization energy at 298.15 K (kcal/mol): -1780.3108039721
Atomization enthalpy at 298.15 K (kcal/mol): -1790.386715985
Atomization free energy at 298.15 K (kcal/mol): -1648.418452316