Molecule SMILES: CC1(C2CC1C2)N1CC1
Rotational constants A, B, C (GHz): 3.24835, 1.3762, 1.19666
Dipole moment mu (Debye): 1.0705
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1140.4173
Zero-point vibrational energy (Hartree): 0.194987
Internal energy at 0 K (Hartree): -367.119858
Internal energy at 298.15 K (Hartree): -367.111689
Enthalpy at 298.15 K (Hartree): -367.110744
Free energy at 298.15 K (Hartree): -367.152434
Heat capacity at 298.15 K (cal/mol K): 33.178
Atomization energy at 0 K (kcal/mol): -2044.5950044481
Atomization energy at 298.15 K (kcal/mol): -2059.0220638671
Atomization enthalpy at 298.15 K (kcal/mol): -2071.469332391
Atomization free energy at 298.15 K (kcal/mol): -1895.6733135501