Molecule SMILES: OC1CN2C3CC1C23
Rotational constants A, B, C (GHz): 3.96189, 2.18071, 1.84103
Dipole moment mu (Debye): 0.9799
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 762.8925
Zero-point vibrational energy (Hartree): 0.144614
Internal energy at 0 K (Hartree): -363.817755
Internal energy at 298.15 K (Hartree): -363.81143
Enthalpy at 298.15 K (Hartree): -363.810486
Free energy at 298.15 K (Hartree): -363.847894
Heat capacity at 298.15 K (cal/mol K): 25.765
Atomization energy at 0 K (kcal/mol): -1622.880091034
Atomization energy at 298.15 K (kcal/mol): -1634.020258311
Atomization enthalpy at 298.15 K (kcal/mol): -1643.503801828
Atomization free energy at 298.15 K (kcal/mol): -1508.04217898