Molecule SMILES: CCC(C)(OC=N)C#C
Rotational constants A, B, C (GHz): 2.10647, 1.1894, 1.04802
Dipole moment mu (Debye): 3.6646
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1302.9622
Zero-point vibrational energy (Hartree): 0.166755
Internal energy at 0 K (Hartree): -403.112598
Internal energy at 298.15 K (Hartree): -403.101895
Enthalpy at 298.15 K (Hartree): -403.100951
Free energy at 298.15 K (Hartree): -403.148361
Heat capacity at 298.15 K (cal/mol K): 38.69
Atomization energy at 0 K (kcal/mol): -1903.7060562591
Atomization energy at 298.15 K (kcal/mol): -1914.765274875
Atomization enthalpy at 298.15 K (kcal/mol): -1926.027178898
Atomization free energy at 298.15 K (kcal/mol): -1769.8991746441