Molecule SMILES: CCC1C2C3CC(C3)N12
Rotational constants A, B, C (GHz): 3.99872, 1.13766, 1.08666
Dipole moment mu (Debye): 1.4552
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1242.1547
Zero-point vibrational energy (Hartree): 0.196989
Internal energy at 0 K (Hartree): -367.148793
Internal energy at 298.15 K (Hartree): -367.141036
Enthalpy at 298.15 K (Hartree): -367.140092
Free energy at 298.15 K (Hartree): -367.181199
Heat capacity at 298.15 K (cal/mol K): 31.716
Atomization energy at 0 K (kcal/mol): -2062.7519773631
Atomization energy at 298.15 K (kcal/mol): -2077.4375704901
Atomization enthalpy at 298.15 K (kcal/mol): -2089.885466523
Atomization free energy at 298.15 K (kcal/mol): -1913.7236099351