Molecule SMILES: CC(C=O)N1CC1C=O
Rotational constants A, B, C (GHz): 2.14946, 1.56041, 1.19067
Dipole moment mu (Debye): 2.215
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1114.8146
Zero-point vibrational energy (Hartree): 0.144233
Internal energy at 0 K (Hartree): -439.069073
Internal energy at 298.15 K (Hartree): -439.059611
Enthalpy at 298.15 K (Hartree): -439.058667
Free energy at 298.15 K (Hartree): -439.103658
Heat capacity at 298.15 K (cal/mol K): 33.461
Atomization energy at 0 K (kcal/mol): -1740.060494185
Atomization energy at 298.15 K (kcal/mol): -1750.120718473
Atomization enthalpy at 298.15 K (kcal/mol): -1760.196630486
Atomization free energy at 298.15 K (kcal/mol): -1618.629345068