Molecule SMILES: COC(C)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.43988, 1.14635, 1.00333
Dipole moment mu (Debye): 3.81
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1328.4046
Zero-point vibrational energy (Hartree): 0.190954
Internal energy at 0 K (Hartree): -404.365541
Internal energy at 298.15 K (Hartree): -404.354395
Enthalpy at 298.15 K (Hartree): -404.353451
Free energy at 298.15 K (Hartree): -404.401467
Heat capacity at 298.15 K (cal/mol K): 40.137
Atomization energy at 0 K (kcal/mol): -2062.0874453321
Atomization energy at 298.15 K (kcal/mol): -2074.6457829491
Atomization enthalpy at 298.15 K (kcal/mol): -2087.093678982
Atomization free energy at 298.15 K (kcal/mol): -1915.0118859121