Molecule SMILES: OCC(NC=O)C1CC1
Rotational constants A, B, C (GHz): 1.7055, 1.49444, 0.90525
Dipole moment mu (Debye): 4.1916
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1326.6762
Zero-point vibrational energy (Hartree): 0.170427
Internal energy at 0 K (Hartree): -440.292535
Internal energy at 298.15 K (Hartree): -440.282711
Enthalpy at 298.15 K (Hartree): -440.281767
Free energy at 298.15 K (Hartree): -440.327878
Heat capacity at 298.15 K (cal/mol K): 35.354
Atomization energy at 0 K (kcal/mol): -1879.942290429
Atomization energy at 298.15 K (kcal/mol): -1891.5524619471
Atomization enthalpy at 298.15 K (kcal/mol): -1902.81436597
Atomization free energy at 298.15 K (kcal/mol): -1745.615831362