Molecule SMILES: COCC1=NCCCO1
Rotational constants A, B, C (GHz): 4.32577, 0.88693, 0.76347
Dipole moment mu (Debye): 2.1078
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1532.2942
Zero-point vibrational energy (Hartree): 0.171171
Internal energy at 0 K (Hartree): -440.286774
Internal energy at 298.15 K (Hartree): -440.277568
Enthalpy at 298.15 K (Hartree): -440.276624
Free energy at 298.15 K (Hartree): -440.321653
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -1876.32721108
Atomization energy at 298.15 K (kcal/mol): -1888.32518316
Atomization enthalpy at 298.15 K (kcal/mol): -1899.587087183
Atomization free energy at 298.15 K (kcal/mol): -1741.709587837