Molecule SMILES: CC1C2N3CC1CC23C
Rotational constants A, B, C (GHz): 3.14399, 1.47412, 1.38403
Dipole moment mu (Debye): 1.5991
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1077.8249
Zero-point vibrational energy (Hartree): 0.196696
Internal energy at 0 K (Hartree): -367.224777
Internal energy at 298.15 K (Hartree): -367.216876
Enthalpy at 298.15 K (Hartree): -367.215932
Free energy at 298.15 K (Hartree): -367.256526
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -2110.432621219
Atomization energy at 298.15 K (kcal/mol): -2125.0278530501
Atomization enthalpy at 298.15 K (kcal/mol): -2137.475749083
Atomization free energy at 298.15 K (kcal/mol): -1960.991980378