Molecule SMILES: CN1CC11C2CC2C1=O
Rotational constants A, B, C (GHz): 2.57366, 1.61337, 1.18912
Dipole moment mu (Debye): 4.1689
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1077.752
Zero-point vibrational energy (Hartree): 0.146939
Internal energy at 0 K (Hartree): -401.902271
Internal energy at 298.15 K (Hartree): -401.89411
Enthalpy at 298.15 K (Hartree): -401.893166
Free energy at 298.15 K (Hartree): -401.93488
Heat capacity at 298.15 K (cal/mol K): 31.18
Atomization energy at 0 K (kcal/mol): -1772.06659073
Atomization energy at 298.15 K (kcal/mol): -1782.9438317361
Atomization enthalpy at 298.15 K (kcal/mol): -1793.019743749
Atomization free energy at 298.15 K (kcal/mol): -1649.6515075011