Molecule SMILES: Cc1cn(cc1C)C
Rotational constants A, B, C (GHz): 3.55893, 1.65955, 1.15657
Dipole moment mu (Debye): 1.6733
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1074.6895
Zero-point vibrational energy (Hartree): 0.165013
Internal energy at 0 K (Hartree): -327.974589
Internal energy at 298.15 K (Hartree): -327.96555
Enthalpy at 298.15 K (Hartree): -327.964606
Free energy at 298.15 K (Hartree): -328.008192
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1857.628070389
Atomization energy at 298.15 K (kcal/mol): -1868.842911237
Atomization enthalpy at 298.15 K (kcal/mol): -1879.512446764
Atomization free energy at 298.15 K (kcal/mol): -1731.848911411