Molecule SMILES: C1CC1C2(CC2)N3CC3
Rotational constants A, B, C (GHz): 2.91932, 1.27008, 1.05867
Dipole moment mu (Debye): 0.9763
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1239.9619
Zero-point vibrational energy (Hartree): 0.19396
Internal energy at 0 K (Hartree): -367.145187
Internal energy at 298.15 K (Hartree): -367.136345
Enthalpy at 298.15 K (Hartree): -367.135401
Free energy at 298.15 K (Hartree): -367.179127
Heat capacity at 298.15 K (cal/mol K): 34.612
Atomization energy at 0 K (kcal/mol): -2060.4891799091
Atomization energy at 298.15 K (kcal/mol): -2074.4939257711
Atomization enthalpy at 298.15 K (kcal/mol): -2086.941821804
Atomization free energy at 298.15 K (kcal/mol): -1912.4234112871