Molecule SMILES: C1COCCOC(=O)N1
Rotational constants A, B, C (GHz): 2.35842, 1.74013, 1.18978
Dipole moment mu (Debye): 2.9882
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1051.6049
Zero-point vibrational energy (Hartree): 0.149829
Internal energy at 0 K (Hartree): -476.250485
Internal energy at 298.15 K (Hartree): -476.242522
Enthalpy at 298.15 K (Hartree): -476.241578
Free energy at 298.15 K (Hartree): -476.283073
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1717.2223041301
Atomization energy at 298.15 K (kcal/mol): -1728.2225369
Atomization enthalpy at 298.15 K (kcal/mol): -1738.298448913
Atomization free energy at 298.15 K (kcal/mol): -1594.281995868