Molecule SMILES: CC1NCCOCC1=O
Rotational constants A, B, C (GHz): 2.11282, 1.63049, 1.24253
Dipole moment mu (Debye): 2.2548
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1105.0912
Zero-point vibrational energy (Hartree): 0.171997
Internal energy at 0 K (Hartree): -440.28984
Internal energy at 298.15 K (Hartree): -440.281106
Enthalpy at 298.15 K (Hartree): -440.280161
Free energy at 298.15 K (Hartree): -440.323346
Heat capacity at 298.15 K (cal/mol K): 33.298
Atomization energy at 0 K (kcal/mol): -1878.2511536741
Atomization energy at 298.15 K (kcal/mol): -1890.5453100021
Atomization enthalpy at 298.15 K (kcal/mol): -1901.806586516
Atomization free energy at 298.15 K (kcal/mol): -1742.771960574