Molecule SMILES: CCC1OCCNC1=O
Rotational constants A, B, C (GHz): 2.4235, 1.41302, 0.9482
Dipole moment mu (Debye): 3.407
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1266.3793
Zero-point vibrational energy (Hartree): 0.172161
Internal energy at 0 K (Hartree): -440.328661
Internal energy at 298.15 K (Hartree): -440.319712
Enthalpy at 298.15 K (Hartree): -440.318768
Free energy at 298.15 K (Hartree): -440.362703
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1902.6116805631
Atomization energy at 298.15 K (kcal/mol): -1914.770922456
Atomization enthalpy at 298.15 K (kcal/mol): -1926.032826479
Atomization free energy at 298.15 K (kcal/mol): -1767.468832287