Molecule SMILES: CN1C2CC1(CO)C2=O
Rotational constants A, B, C (GHz): 2.14401, 1.56383, 1.5372
Dipole moment mu (Debye): 2.0214
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1020.4863
Zero-point vibrational energy (Hartree): 0.146449
Internal energy at 0 K (Hartree): -439.021902
Internal energy at 298.15 K (Hartree): -439.013171
Enthalpy at 298.15 K (Hartree): -439.012226
Free energy at 298.15 K (Hartree): -439.055224
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -1710.4602671461
Atomization energy at 298.15 K (kcal/mol): -1720.9792005131
Atomization enthalpy at 298.15 K (kcal/mol): -1731.054485017
Atomization free energy at 298.15 K (kcal/mol): -1588.236574162