Molecule SMILES: CCC(C)C1CN=CO1
Rotational constants A, B, C (GHz): 3.3297, 0.99542, 0.82361
Dipole moment mu (Debye): 1.9107
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1454.0897
Zero-point vibrational energy (Hartree): 0.194566
Internal energy at 0 K (Hartree): -404.374997
Internal energy at 298.15 K (Hartree): -404.365405
Enthalpy at 298.15 K (Hartree): -404.364461
Free energy at 298.15 K (Hartree): -404.410049
Heat capacity at 298.15 K (cal/mol K): 35.125
Atomization energy at 0 K (kcal/mol): -2068.0211704361
Atomization energy at 298.15 K (kcal/mol): -2081.5546570391
Atomization enthalpy at 298.15 K (kcal/mol): -2094.002553072
Atomization free energy at 298.15 K (kcal/mol): -1920.3971681501