Molecule SMILES: CCC(NC=O)C1CO1
Rotational constants A, B, C (GHz): 2.07663, 1.28417, 0.90034
Dipole moment mu (Debye): 2.2315
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1339.6935
Zero-point vibrational energy (Hartree): 0.169784
Internal energy at 0 K (Hartree): -440.292631
Internal energy at 298.15 K (Hartree): -440.282815
Enthalpy at 298.15 K (Hartree): -440.281871
Free energy at 298.15 K (Hartree): -440.3283
Heat capacity at 298.15 K (cal/mol K): 34.894
Atomization energy at 0 K (kcal/mol): -1880.002531293
Atomization energy at 298.15 K (kcal/mol): -1891.6177228831
Atomization enthalpy at 298.15 K (kcal/mol): -1902.879626906
Atomization free energy at 298.15 K (kcal/mol): -1745.88064016