Molecule SMILES: CC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.78778, 3.05692, 2.59205
Dipole moment mu (Debye): 1.6386
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 606.2863
Zero-point vibrational energy (Hartree): 0.138149
Internal energy at 0 K (Hartree): -288.590804
Internal energy at 298.15 K (Hartree): -288.584943
Enthalpy at 298.15 K (Hartree): -288.583999
Free energy at 298.15 K (Hartree): -288.619955
Heat capacity at 298.15 K (cal/mol K): 23.458
Atomization energy at 0 K (kcal/mol): -1520.990199686
Atomization energy at 298.15 K (kcal/mol): -1531.5329783951
Atomization enthalpy at 298.15 K (kcal/mol): -1540.424153416
Atomization free energy at 298.15 K (kcal/mol): -1414.915450817