Molecule SMILES: CC1(C)C2C3CC(C3)N12
Rotational constants A, B, C (GHz): 3.31649, 1.47131, 1.29522
Dipole moment mu (Debye): 1.3358
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1090.9302
Zero-point vibrational energy (Hartree): 0.196177
Internal energy at 0 K (Hartree): -367.153476
Internal energy at 298.15 K (Hartree): -367.145679
Enthalpy at 298.15 K (Hartree): -367.144735
Free energy at 298.15 K (Hartree): -367.185106
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -2065.6906020101
Atomization energy at 298.15 K (kcal/mol): -2080.3510947771
Atomization enthalpy at 298.15 K (kcal/mol): -2092.79899081
Atomization free energy at 298.15 K (kcal/mol): -1916.1752875981