Molecule SMILES: CC1(C#N)C2C3CC3C12
Rotational constants A, B, C (GHz): 3.84081, 1.27461, 1.11522
Dipole moment mu (Debye): 4.3721
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1110.6945
Zero-point vibrational energy (Hartree): 0.147647
Internal energy at 0 K (Hartree): -364.744547
Internal energy at 298.15 K (Hartree): -364.736536
Enthalpy at 298.15 K (Hartree): -364.735592
Free energy at 298.15 K (Hartree): -364.776959
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1809.769213977
Atomization energy at 298.15 K (kcal/mol): -1820.7412088421
Atomization enthalpy at 298.15 K (kcal/mol): -1830.817120855
Atomization free energy at 298.15 K (kcal/mol): -1687.486535147