Molecule SMILES: CC1C2C3C1C(C)N23
Rotational constants A, B, C (GHz): 3.75616, 1.94677, 1.63691
Dipole moment mu (Debye): 1.6749
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 877.2636
Zero-point vibrational energy (Hartree): 0.166061
Internal energy at 0 K (Hartree): -327.864857
Internal energy at 298.15 K (Hartree): -327.857565
Enthalpy at 298.15 K (Hartree): -327.856621
Free energy at 298.15 K (Hartree): -327.895893
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1788.770252801
Atomization energy at 298.15 K (kcal/mol): -1801.0813518721
Atomization enthalpy at 298.15 K (kcal/mol): -1811.750887399
Atomization free energy at 298.15 K (kcal/mol): -1661.3802782201