Molecule SMILES: CN1CC2OC(C1)C2=O
Rotational constants A, B, C (GHz): 2.40128, 1.73213, 1.51429
Dipole moment mu (Debye): 1.6085
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 970.9053
Zero-point vibrational energy (Hartree): 0.14831
Internal energy at 0 K (Hartree): -439.061097
Internal energy at 298.15 K (Hartree): -439.053313
Enthalpy at 298.15 K (Hartree): -439.052369
Free energy at 298.15 K (Hartree): -439.093273
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1735.0554824011
Atomization energy at 298.15 K (kcal/mol): -1746.168666791
Atomization enthalpy at 298.15 K (kcal/mol): -1756.244578804
Atomization free energy at 298.15 K (kcal/mol): -1612.112664103