Molecule SMILES: OCCCC1CNC1=O
Rotational constants A, B, C (GHz): 3.62624, 0.73845, 0.6434
Dipole moment mu (Debye): 3.8047
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1715.8824
Zero-point vibrational energy (Hartree): 0.170695
Internal energy at 0 K (Hartree): -440.303544
Internal energy at 298.15 K (Hartree): -440.293727
Enthalpy at 298.15 K (Hartree): -440.292783
Free energy at 298.15 K (Hartree): -440.339328
Heat capacity at 298.15 K (cal/mol K): 34.796
Atomization energy at 0 K (kcal/mol): -1886.8505370101
Atomization energy at 298.15 K (kcal/mol): -1898.465101091
Atomization enthalpy at 298.15 K (kcal/mol): -1909.727005114
Atomization free energy at 298.15 K (kcal/mol): -1752.8008094121