Molecule SMILES: C1CC2C3CC4C(C13)N24
Rotational constants A, B, C (GHz): 3.28897, 1.87964, 1.85835
Dipole moment mu (Debye): 1.6041
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 869.3972
Zero-point vibrational energy (Hartree): 0.176996
Internal energy at 0 K (Hartree): -366.027044
Internal energy at 298.15 K (Hartree): -366.02115
Enthalpy at 298.15 K (Hartree): -366.020206
Free energy at 298.15 K (Hartree): -366.056876
Heat capacity at 298.15 K (cal/mol K): 26.273
Atomization energy at 0 K (kcal/mol): -1986.696004036
Atomization energy at 298.15 K (kcal/mol): -2000.7735409421
Atomization enthalpy at 298.15 K (kcal/mol): -2012.035444965
Atomization free energy at 298.15 K (kcal/mol): -1849.4233902141