Molecule SMILES: CC(C)C(C#N)C(C)O
Rotational constants A, B, C (GHz): 1.95225, 1.3209, 0.95293
Dipole moment mu (Debye): 3.0206
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1356.9506
Zero-point vibrational energy (Hartree): 0.191663
Internal energy at 0 K (Hartree): -404.377139
Internal energy at 298.15 K (Hartree): -404.366142
Enthalpy at 298.15 K (Hartree): -404.365198
Free energy at 298.15 K (Hartree): -404.413624
Heat capacity at 298.15 K (cal/mol K): 39.875
Atomization energy at 0 K (kcal/mol): -2069.365294714
Atomization energy at 298.15 K (kcal/mol): -2082.0171311721
Atomization enthalpy at 298.15 K (kcal/mol): -2094.465027205
Atomization free energy at 298.15 K (kcal/mol): -1922.6405128251