Molecule SMILES: CC1C2C3C(C)N2C13
Rotational constants A, B, C (GHz): 5.91961, 1.46359, 1.43035
Dipole moment mu (Debye): 1.6232
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 966.4694
Zero-point vibrational energy (Hartree): 0.165524
Internal energy at 0 K (Hartree): -327.834368
Internal energy at 298.15 K (Hartree): -327.827056
Enthalpy at 298.15 K (Hartree): -327.826112
Free energy at 298.15 K (Hartree): -327.865432
Heat capacity at 298.15 K (cal/mol K): 28.792
Atomization energy at 0 K (kcal/mol): -1769.6381309
Atomization energy at 298.15 K (kcal/mol): -1781.9366797911
Atomization enthalpy at 298.15 K (kcal/mol): -1792.606215318
Atomization free energy at 298.15 K (kcal/mol): -1642.2657265711