Molecule SMILES: CC12CC3(CC3)C1(C)N2
Rotational constants A, B, C (GHz): 2.69509, 1.41936, 1.19233
Dipole moment mu (Debye): 1.8229
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1173.0306
Zero-point vibrational energy (Hartree): 0.193285
Internal energy at 0 K (Hartree): -367.166848
Internal energy at 298.15 K (Hartree): -367.157676
Enthalpy at 298.15 K (Hartree): -367.156732
Free energy at 298.15 K (Hartree): -367.200004
Heat capacity at 298.15 K (cal/mol K): 36.061
Atomization energy at 0 K (kcal/mol): -2074.0816523581
Atomization energy at 298.15 K (kcal/mol): -2087.8793202501
Atomization enthalpy at 298.15 K (kcal/mol): -2100.327216283
Atomization free energy at 298.15 K (kcal/mol): -1925.5239166801