Molecule SMILES: CC1C2C(N2C)C1(C)C
Rotational constants A, B, C (GHz): 2.20273, 1.49658, 1.21873
Dipole moment mu (Debye): 1.0771
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1207.5222
Zero-point vibrational energy (Hartree): 0.215577
Internal energy at 0 K (Hartree): -368.369473
Internal energy at 298.15 K (Hartree): -368.359474
Enthalpy at 298.15 K (Hartree): -368.35853
Free energy at 298.15 K (Hartree): -368.403216
Heat capacity at 298.15 K (cal/mol K): 38.95
Atomization energy at 0 K (kcal/mol): -2200.888043569
Atomization energy at 298.15 K (kcal/mol): -2215.943867006
Atomization enthalpy at 298.15 K (kcal/mol): -2229.577755049
Atomization free energy at 298.15 K (kcal/mol): -2039.327693902