Molecule SMILES: OCC1CC=C(C1)C#N
Rotational constants A, B, C (GHz): 4.15529, 0.86856, 0.80623
Dipole moment mu (Debye): 4.7094
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1418.1247
Zero-point vibrational energy (Hartree): 0.148661
Internal energy at 0 K (Hartree): -401.978288
Internal energy at 298.15 K (Hartree): -401.969631
Enthalpy at 298.15 K (Hartree): -401.968687
Free energy at 298.15 K (Hartree): -402.012072
Heat capacity at 298.15 K (cal/mol K): 31.938
Atomization energy at 0 K (kcal/mol): -1819.7679423831
Atomization energy at 298.15 K (kcal/mol): -1830.3339389251
Atomization enthalpy at 298.15 K (kcal/mol): -1840.409850938
Atomization free energy at 298.15 K (kcal/mol): -1698.0901822291