Molecule SMILES: CCC12C3C4CC(C14)N23
Rotational constants A, B, C (GHz): 4.16648, 1.33007, 1.25605
Dipole moment mu (Debye): 1.676
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1091.4315
Zero-point vibrational energy (Hartree): 0.172254
Internal energy at 0 K (Hartree): -365.934638
Internal energy at 298.15 K (Hartree): -365.927189
Enthalpy at 298.15 K (Hartree): -365.926245
Free energy at 298.15 K (Hartree): -365.966598
Heat capacity at 298.15 K (cal/mol K): 29.98
Atomization energy at 0 K (kcal/mol): -1928.7104073821
Atomization energy at 298.15 K (kcal/mol): -1941.8121677931
Atomization enthalpy at 298.15 K (kcal/mol): -1953.074071816
Atomization free energy at 298.15 K (kcal/mol): -1792.7731327121