Molecule SMILES: CC1N2CC3CC1(C)C23
Rotational constants A, B, C (GHz): 2.26944, 1.95231, 1.46155
Dipole moment mu (Debye): 1.5091
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1029.8543
Zero-point vibrational energy (Hartree): 0.195296
Internal energy at 0 K (Hartree): -367.160726
Internal energy at 298.15 K (Hartree): -367.152622
Enthalpy at 298.15 K (Hartree): -367.151678
Free energy at 298.15 K (Hartree): -367.192636
Heat capacity at 298.15 K (cal/mol K): 33.07
Atomization energy at 0 K (kcal/mol): -2070.24004226
Atomization energy at 298.15 K (kcal/mol): -2084.7078897641
Atomization enthalpy at 298.15 K (kcal/mol): -2097.155785797
Atomization free energy at 298.15 K (kcal/mol): -1920.900430368