Molecule SMILES: CC(C)C(OC=O)C#N
Rotational constants A, B, C (GHz): 2.08366, 1.19153, 0.79728
Dipole moment mu (Debye): 4.4571
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2983
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1412.6738
Zero-point vibrational energy (Hartree): 0.144499
Internal energy at 0 K (Hartree): -439.122239
Internal energy at 298.15 K (Hartree): -439.11205
Enthalpy at 298.15 K (Hartree): -439.111106
Free energy at 298.15 K (Hartree): -439.158366
Heat capacity at 298.15 K (cal/mol K): 35.135
Atomization energy at 0 K (kcal/mol): -1773.4226376791
Atomization energy at 298.15 K (kcal/mol): -1783.026662924
Atomization enthalpy at 298.15 K (kcal/mol): -1793.1025749371
Atomization free energy at 298.15 K (kcal/mol): -1652.95910744