Molecule SMILES: CC1=CC2CN3C2CC13
Rotational constants A, B, C (GHz): 2.95516, 1.75521, 1.49225
Dipole moment mu (Debye): 1.3672
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 979.5572
Zero-point vibrational energy (Hartree): 0.173653
Internal energy at 0 K (Hartree): -365.969218
Internal energy at 298.15 K (Hartree): -365.96218
Enthalpy at 298.15 K (Hartree): -365.961236
Free energy at 298.15 K (Hartree): -366.000199
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1950.4096686021
Atomization energy at 298.15 K (kcal/mol): -1963.7693352121
Atomization enthalpy at 298.15 K (kcal/mol): -1975.031239235
Atomization free energy at 298.15 K (kcal/mol): -1813.8580626211