Molecule SMILES: CC1N(C)C2CC12O
Rotational constants A, B, C (GHz): 3.14904, 1.92421, 1.50761
Dipole moment mu (Debye): 2.0202
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 916.946
Zero-point vibrational energy (Hartree): 0.16395
Internal energy at 0 K (Hartree): -365.009051
Internal energy at 298.15 K (Hartree): -365.000602
Enthalpy at 298.15 K (Hartree): -364.999657
Free energy at 298.15 K (Hartree): -365.041153
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1742.577432784
Atomization energy at 298.15 K (kcal/mol): -1754.1618764331
Atomization enthalpy at 298.15 K (kcal/mol): -1764.830784451
Atomization free energy at 298.15 K (kcal/mol): -1615.600359125