Molecule SMILES: CC1(CCC1)N2CC2
Rotational constants A, B, C (GHz): 3.37698, 1.70206, 1.48961
Dipole moment mu (Debye): 1.008
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 969.2248
Zero-point vibrational energy (Hartree): 0.188588
Internal energy at 0 K (Hartree): -329.087178
Internal energy at 298.15 K (Hartree): -329.078999
Enthalpy at 298.15 K (Hartree): -329.078054
Free energy at 298.15 K (Hartree): -329.119405
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1927.936061276
Atomization energy at 298.15 K (kcal/mol): -1941.4676653521
Atomization enthalpy at 298.15 K (kcal/mol): -1953.32256538
Atomization free energy at 298.15 K (kcal/mol): -1787.922488142