Molecule SMILES: CCC1(C)C2C3CC3N12
Rotational constants A, B, C (GHz): 2.46685, 1.63459, 1.21232
Dipole moment mu (Debye): 1.3382
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1131.3512
Zero-point vibrational energy (Hartree): 0.193676
Internal energy at 0 K (Hartree): -367.118046
Internal energy at 298.15 K (Hartree): -367.10926
Enthalpy at 298.15 K (Hartree): -367.108315
Free energy at 298.15 K (Hartree): -367.150868
Heat capacity at 298.15 K (cal/mol K): 35.142
Atomization energy at 0 K (kcal/mol): -2043.4579581401
Atomization energy at 298.15 K (kcal/mol): -2057.4978445061
Atomization enthalpy at 298.15 K (kcal/mol): -2069.94511303
Atomization free energy at 298.15 K (kcal/mol): -1894.6906344561