Molecule SMILES: CC1(CO)C2CCN12
Rotational constants A, B, C (GHz): 4.04728, 1.53234, 1.4506
Dipole moment mu (Debye): 2.4962
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 954.3429
Zero-point vibrational energy (Hartree): 0.165881
Internal energy at 0 K (Hartree): -365.013453
Internal energy at 298.15 K (Hartree): -365.005473
Enthalpy at 298.15 K (Hartree): -365.004529
Free energy at 298.15 K (Hartree): -365.045507
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1745.3397274021
Atomization energy at 298.15 K (kcal/mol): -1757.218472772
Atomization enthalpy at 298.15 K (kcal/mol): -1767.888008299
Atomization free energy at 298.15 K (kcal/mol): -1618.332533311