Molecule SMILES: CC1C2C3CN3C12C
Rotational constants A, B, C (GHz): 2.57034, 2.47896, 1.68863
Dipole moment mu (Debye): 1.4788
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 872.7306
Zero-point vibrational energy (Hartree): 0.165132
Internal energy at 0 K (Hartree): -327.836555
Internal energy at 298.15 K (Hartree): -327.828799
Enthalpy at 298.15 K (Hartree): -327.827854
Free energy at 298.15 K (Hartree): -327.868054
Heat capacity at 298.15 K (cal/mol K): 30.364
Atomization energy at 0 K (kcal/mol): -1771.010493083
Atomization energy at 298.15 K (kcal/mol): -1783.0304279781
Atomization enthalpy at 298.15 K (kcal/mol): -1793.699335996
Atomization free energy at 298.15 K (kcal/mol): -1643.911055169