Molecule SMILES: C1C2C3C4CC(CC14)N23
Rotational constants A, B, C (GHz): 2.75229, 2.29877, 1.97729
Dipole moment mu (Debye): 1.6048
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0932
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 832.6657
Zero-point vibrational energy (Hartree): 0.177358
Internal energy at 0 K (Hartree): -366.009215
Internal energy at 298.15 K (Hartree): -366.003616
Enthalpy at 298.15 K (Hartree): -366.002672
Free energy at 298.15 K (Hartree): -366.038697
Heat capacity at 298.15 K (cal/mol K): 25.809
Atomization energy at 0 K (kcal/mol): -1975.508146075
Atomization energy at 298.15 K (kcal/mol): -1989.7707981361
Atomization enthalpy at 298.15 K (kcal/mol): -2001.032702159
Atomization free energy at 298.15 K (kcal/mol): -1838.0159041031