Molecule SMILES: CN1C2CC1(C=O)C2O
Rotational constants A, B, C (GHz): 2.14061, 1.52315, 1.4499
Dipole moment mu (Debye): 1.1645
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1045.1565
Zero-point vibrational energy (Hartree): 0.145442
Internal energy at 0 K (Hartree): -439.001798
Internal energy at 298.15 K (Hartree): -438.992891
Enthalpy at 298.15 K (Hartree): -438.991947
Free energy at 298.15 K (Hartree): -439.035662
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1697.8448262101
Atomization energy at 298.15 K (kcal/mol): -1708.253317993
Atomization enthalpy at 298.15 K (kcal/mol): -1718.329230006
Atomization free energy at 298.15 K (kcal/mol): -1575.961243104