Molecule SMILES: CCC12CCC(N1)C2=O
Rotational constants A, B, C (GHz): 2.57749, 1.51577, 1.27202
Dipole moment mu (Debye): 3.2442
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1099.9891
Zero-point vibrational energy (Hartree): 0.171853
Internal energy at 0 K (Hartree): -403.146128
Internal energy at 298.15 K (Hartree): -403.137689
Enthalpy at 298.15 K (Hartree): -403.136745
Free energy at 298.15 K (Hartree): -403.179153
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1924.746433029
Atomization energy at 298.15 K (kcal/mol): -1937.2263320211
Atomization enthalpy at 298.15 K (kcal/mol): -1948.488236044
Atomization free energy at 298.15 K (kcal/mol): -1789.2214317721