Molecule SMILES: CC12CC3C1C2C3C#N
Rotational constants A, B, C (GHz): 4.48107, 1.15516, 1.05054
Dipole moment mu (Debye): 4.4581
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1165.6809
Zero-point vibrational energy (Hartree): 0.148513
Internal energy at 0 K (Hartree): -364.783099
Internal energy at 298.15 K (Hartree): -364.775398
Enthalpy at 298.15 K (Hartree): -364.774453
Free energy at 298.15 K (Hartree): -364.815094
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1833.9609409451
Atomization energy at 298.15 K (kcal/mol): -1845.1274636001
Atomization enthalpy at 298.15 K (kcal/mol): -1855.202748104
Atomization free energy at 298.15 K (kcal/mol): -1711.4165908621