Molecule SMILES: CCC(C)(OC=N)C#N
Rotational constants A, B, C (GHz): 1.81357, 1.39052, 0.98242
Dipole moment mu (Debye): 2.7484
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1298.1607
Zero-point vibrational energy (Hartree): 0.156433
Internal energy at 0 K (Hartree): -419.222019
Internal energy at 298.15 K (Hartree): -419.211644
Enthalpy at 298.15 K (Hartree): -419.210699
Free energy at 298.15 K (Hartree): -419.257525
Heat capacity at 298.15 K (cal/mol K): 36.709
Atomization energy at 0 K (kcal/mol): -1823.7645472041
Atomization energy at 298.15 K (kcal/mol): -1834.140408519
Atomization enthalpy at 298.15 K (kcal/mol): -1844.808689028
Atomization free energy at 298.15 K (kcal/mol): -1696.173769743