Molecule SMILES: CC1(CNC=O)CCO1
Rotational constants A, B, C (GHz): 3.66949, 0.91635, 0.87092
Dipole moment mu (Debye): 3.5619
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1400.6098
Zero-point vibrational energy (Hartree): 0.170156
Internal energy at 0 K (Hartree): -440.3006
Internal energy at 298.15 K (Hartree): -440.291018
Enthalpy at 298.15 K (Hartree): -440.290074
Free energy at 298.15 K (Hartree): -440.336202
Heat capacity at 298.15 K (cal/mol K): 34.389
Atomization energy at 0 K (kcal/mol): -1885.003150514
Atomization energy at 298.15 K (kcal/mol): -1896.76517921
Atomization enthalpy at 298.15 K (kcal/mol): -1908.027083233
Atomization free energy at 298.15 K (kcal/mol): -1750.839216278