Molecule SMILES: NC1COCCOC1=O
Rotational constants A, B, C (GHz): 2.24489, 1.68879, 1.25543
Dipole moment mu (Debye): 2.3386
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1054.913
Zero-point vibrational energy (Hartree): 0.149089
Internal energy at 0 K (Hartree): -476.22808
Internal energy at 298.15 K (Hartree): -476.219694
Enthalpy at 298.15 K (Hartree): -476.21875
Free energy at 298.15 K (Hartree): -476.261376
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1703.162964985
Atomization energy at 298.15 K (kcal/mol): -1713.897761448
Atomization enthalpy at 298.15 K (kcal/mol): -1723.973673461
Atomization free energy at 298.15 K (kcal/mol): -1580.666933095