Molecule SMILES: CCC1=NCC(O)CO1
Rotational constants A, B, C (GHz): 3.92403, 0.97585, 0.86179
Dipole moment mu (Debye): 2.3767
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1397.1964
Zero-point vibrational energy (Hartree): 0.171238
Internal energy at 0 K (Hartree): -440.3051
Internal energy at 298.15 K (Hartree): -440.295806
Enthalpy at 298.15 K (Hartree): -440.294861
Free energy at 298.15 K (Hartree): -440.339545
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1887.826941014
Atomization energy at 298.15 K (kcal/mol): -1899.7696923021
Atomization enthalpy at 298.15 K (kcal/mol): -1911.030968816
Atomization free energy at 298.15 K (kcal/mol): -1752.936978865