Molecule SMILES: CCC1OC(=O)C1NC
Rotational constants A, B, C (GHz): 2.36642, 1.1814, 0.86194
Dipole moment mu (Debye): 3.297
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1400.4792
Zero-point vibrational energy (Hartree): 0.170224
Internal energy at 0 K (Hartree): -440.305262
Internal energy at 298.15 K (Hartree): -440.295435
Enthalpy at 298.15 K (Hartree): -440.294491
Free energy at 298.15 K (Hartree): -440.340696
Heat capacity at 298.15 K (cal/mol K): 34.817
Atomization energy at 0 K (kcal/mol): -1887.9285974721
Atomization energy at 298.15 K (kcal/mol): -1899.536886463
Atomization enthalpy at 298.15 K (kcal/mol): -1910.798790486
Atomization free energy at 298.15 K (kcal/mol): -1753.659241724