Molecule SMILES: CCC(C#N)C(C)(C)C
Rotational constants A, B, C (GHz): 1.98393, 1.28861, 0.97192
Dipole moment mu (Debye): 3.8632
Isotropic polarizability alpha (Bohr^3): 89.19
HOMO energy (Hartree): -0.3074
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.3438
Electronic spatial extent r2 (Bohr^2): 1382.9481
Zero-point vibrational energy (Hartree): 0.21471
Internal energy at 0 K (Hartree): -368.449136
Internal energy at 298.15 K (Hartree): -368.437855
Enthalpy at 298.15 K (Hartree): -368.436911
Free energy at 298.15 K (Hartree): -368.485114
Heat capacity at 298.15 K (cal/mol K): 41.694
Atomization energy at 0 K (kcal/mol): -2250.877293036
Atomization energy at 298.15 K (kcal/mol): -2265.1286499351
Atomization enthalpy at 298.15 K (kcal/mol): -2278.762537978
Atomization free energy at 298.15 K (kcal/mol): -2090.7194259841