Molecule SMILES: OC1CC2(CN2)C1C=O
Rotational constants A, B, C (GHz): 2.16447, 1.52151, 1.01781
Dipole moment mu (Debye): 5.5408
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1176.4123
Zero-point vibrational energy (Hartree): 0.146194
Internal energy at 0 K (Hartree): -439.042971
Internal energy at 298.15 K (Hartree): -439.034075
Enthalpy at 298.15 K (Hartree): -439.033131
Free energy at 298.15 K (Hartree): -439.077129
Heat capacity at 298.15 K (cal/mol K): 32.714
Atomization energy at 0 K (kcal/mol): -1723.6812542671
Atomization energy at 298.15 K (kcal/mol): -1734.096648649
Atomization enthalpy at 298.15 K (kcal/mol): -1744.172560662
Atomization free energy at 298.15 K (kcal/mol): -1601.9821588071