Molecule SMILES: CCC(COC)C#N
Rotational constants A, B, C (GHz): 3.38465, 1.14018, 0.90307
Dipole moment mu (Debye): 4.473
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1319.2987
Zero-point vibrational energy (Hartree): 0.163689
Internal energy at 0 K (Hartree): -365.073139
Internal energy at 298.15 K (Hartree): -365.063366
Enthalpy at 298.15 K (Hartree): -365.062422
Free energy at 298.15 K (Hartree): -365.108289
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1782.7932295761
Atomization energy at 298.15 K (kcal/mol): -1793.546851309
Atomization enthalpy at 298.15 K (kcal/mol): -1804.216386836
Atomization free energy at 298.15 K (kcal/mol): -1657.7288033491