Molecule SMILES: CC1N2C3CC=C1C23C
Rotational constants A, B, C (GHz): 2.53166, 1.79769, 1.38735
Dipole moment mu (Debye): 0.5709
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1034.2247
Zero-point vibrational energy (Hartree): 0.170213
Internal energy at 0 K (Hartree): -365.9055
Internal energy at 298.15 K (Hartree): -365.897285
Enthalpy at 298.15 K (Hartree): -365.89634
Free energy at 298.15 K (Hartree): -365.937586
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -1910.42605014
Atomization energy at 298.15 K (kcal/mol): -1923.0471386571
Atomization enthalpy at 298.15 K (kcal/mol): -1934.308415171
Atomization free energy at 298.15 K (kcal/mol): -1774.567841604