Molecule SMILES: C1COC(=N1)CCCO
Rotational constants A, B, C (GHz): 4.95205, 0.66382, 0.6269
Dipole moment mu (Debye): 1.1233
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1803.7397
Zero-point vibrational energy (Hartree): 0.171249
Internal energy at 0 K (Hartree): -440.301479
Internal energy at 298.15 K (Hartree): -440.291784
Enthalpy at 298.15 K (Hartree): -440.29084
Free energy at 298.15 K (Hartree): -440.33778
Heat capacity at 298.15 K (cal/mol K): 33.491
Atomization energy at 0 K (kcal/mol): -1885.554730925
Atomization energy at 298.15 K (kcal/mol): -1897.245851104
Atomization enthalpy at 298.15 K (kcal/mol): -1908.507755127
Atomization free energy at 298.15 K (kcal/mol): -1751.82942548