Molecule SMILES: COC(C)CC#N
Rotational constants A, B, C (GHz): 3.96202, 1.80224, 1.32496
Dipole moment mu (Debye): 4.4834
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 908.6332
Zero-point vibrational energy (Hartree): 0.134922
Internal energy at 0 K (Hartree): -325.787515
Internal energy at 298.15 K (Hartree): -325.779097
Enthalpy at 298.15 K (Hartree): -325.778153
Free energy at 298.15 K (Hartree): -325.820648
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1507.752269822
Atomization energy at 298.15 K (kcal/mol): -1516.689880509
Atomization enthalpy at 298.15 K (kcal/mol): -1525.58105553
Atomization free energy at 298.15 K (kcal/mol): -1403.920238119