Molecule SMILES: OC1(CC=O)CN2CC12
Rotational constants A, B, C (GHz): 4.28602, 0.98922, 0.94626
Dipole moment mu (Debye): 1.812
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1262.8793
Zero-point vibrational energy (Hartree): 0.145693
Internal energy at 0 K (Hartree): -439.038547
Internal energy at 298.15 K (Hartree): -439.029823
Enthalpy at 298.15 K (Hartree): -439.028878
Free energy at 298.15 K (Hartree): -439.072421
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1720.9051544511
Atomization energy at 298.15 K (kcal/mol): -1731.4284803811
Atomization enthalpy at 298.15 K (kcal/mol): -1741.5037648851
Atomization free energy at 298.15 K (kcal/mol): -1599.027846435