Molecule SMILES: CC1OC(CC=C1)C#N
Rotational constants A, B, C (GHz): 2.46025, 1.44472, 1.19284
Dipole moment mu (Debye): 3.4383
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1117.9544
Zero-point vibrational energy (Hartree): 0.148159
Internal energy at 0 K (Hartree): -401.970863
Internal energy at 298.15 K (Hartree): -401.962464
Enthalpy at 298.15 K (Hartree): -401.96152
Free energy at 298.15 K (Hartree): -402.00393
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1815.1086880581
Atomization energy at 298.15 K (kcal/mol): -1825.836581922
Atomization enthalpy at 298.15 K (kcal/mol): -1835.912493935
Atomization free energy at 298.15 K (kcal/mol): -1692.9810039511