Molecule SMILES: CCCOC1CNC1=O
Rotational constants A, B, C (GHz): 3.66345, 0.79494, 0.68774
Dipole moment mu (Debye): 2.6329
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1673.2194
Zero-point vibrational energy (Hartree): 0.169807
Internal energy at 0 K (Hartree): -440.298404
Internal energy at 298.15 K (Hartree): -440.2885
Enthalpy at 298.15 K (Hartree): -440.287556
Free energy at 298.15 K (Hartree): -440.3345
Heat capacity at 298.15 K (cal/mol K): 34.655
Atomization energy at 0 K (kcal/mol): -1883.6251407501
Atomization energy at 298.15 K (kcal/mol): -1895.185111548
Atomization enthalpy at 298.15 K (kcal/mol): -1906.447015571
Atomization free energy at 298.15 K (kcal/mol): -1749.77119596