Molecule SMILES: CCC1(CO)CN1C=O
Rotational constants A, B, C (GHz): 2.2357, 1.20941, 1.0495
Dipole moment mu (Debye): 2.3561
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1261.8835
Zero-point vibrational energy (Hartree): 0.169022
Internal energy at 0 K (Hartree): -440.277823
Internal energy at 298.15 K (Hartree): -440.267827
Enthalpy at 298.15 K (Hartree): -440.266882
Free energy at 298.15 K (Hartree): -440.31304
Heat capacity at 298.15 K (cal/mol K): 35.907
Atomization energy at 0 K (kcal/mol): -1870.7103780211
Atomization energy at 298.15 K (kcal/mol): -1882.212617991
Atomization enthalpy at 298.15 K (kcal/mol): -1893.4738945051
Atomization free energy at 298.15 K (kcal/mol): -1736.30485282