Molecule SMILES: O=C1NC2CCCC2O1
Rotational constants A, B, C (GHz): 3.20709, 1.45481, 1.25557
Dipole moment mu (Debye): 5.0915
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1038.2917
Zero-point vibrational energy (Hartree): 0.151157
Internal energy at 0 K (Hartree): -439.163055
Internal energy at 298.15 K (Hartree): -439.15567
Enthalpy at 298.15 K (Hartree): -439.154725
Free energy at 298.15 K (Hartree): -439.195566
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1799.035045023
Atomization energy at 298.15 K (kcal/mol): -1810.398605504
Atomization enthalpy at 298.15 K (kcal/mol): -1820.473890008
Atomization free energy at 298.15 K (kcal/mol): -1676.30244224