Molecule SMILES: CC1C2N3CC=C1C23C
Rotational constants A, B, C (GHz): 2.69809, 1.69614, 1.37436
Dipole moment mu (Debye): 0.9884
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1042.1562
Zero-point vibrational energy (Hartree): 0.170175
Internal energy at 0 K (Hartree): -365.89897
Internal energy at 298.15 K (Hartree): -365.89081
Enthalpy at 298.15 K (Hartree): -365.889866
Free energy at 298.15 K (Hartree): -365.931008
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1906.32841637
Atomization energy at 298.15 K (kcal/mol): -1918.984017882
Atomization enthalpy at 298.15 K (kcal/mol): -1930.245921905
Atomization free energy at 298.15 K (kcal/mol): -1770.440087402