Molecule SMILES: CC1C2C1N1C2C1(C)C
Rotational constants A, B, C (GHz): 3.73858, 1.18377, 1.04513
Dipole moment mu (Debye): 1.4945
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1260.6823
Zero-point vibrational energy (Hartree): 0.192994
Internal energy at 0 K (Hartree): -367.123331
Internal energy at 298.15 K (Hartree): -367.114293
Enthalpy at 298.15 K (Hartree): -367.113348
Free energy at 298.15 K (Hartree): -367.156255
Heat capacity at 298.15 K (cal/mol K): 35.905
Atomization energy at 0 K (kcal/mol): -2046.774343205
Atomization energy at 298.15 K (kcal/mol): -2060.656097303
Atomization enthalpy at 298.15 K (kcal/mol): -2073.103365827
Atomization free energy at 298.15 K (kcal/mol): -1898.071025439