Molecule SMILES: OC12CC(C1)N1CC1C2
Rotational constants A, B, C (GHz): 3.15312, 1.60227, 1.38235
Dipole moment mu (Debye): 1.1865
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 994.9374
Zero-point vibrational energy (Hartree): 0.173246
Internal energy at 0 K (Hartree): -403.112789
Internal energy at 298.15 K (Hartree): -403.105541
Enthalpy at 298.15 K (Hartree): -403.104597
Free energy at 298.15 K (Hartree): -403.143764
Heat capacity at 298.15 K (cal/mol K): 30.912
Atomization energy at 0 K (kcal/mol): -1903.8259104781
Atomization energy at 298.15 K (kcal/mol): -1917.053172689
Atomization enthalpy at 298.15 K (kcal/mol): -1928.315076712
Atomization free energy at 298.15 K (kcal/mol): -1767.014515771