Molecule SMILES: OC12CC1C=C(C2)C#N
Rotational constants A, B, C (GHz): 4.21872, 1.0746, 0.9521
Dipole moment mu (Debye): 4.6849
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1203.8018
Zero-point vibrational energy (Hartree): 0.124812
Internal energy at 0 K (Hartree): -400.761553
Internal energy at 298.15 K (Hartree): -400.753765
Enthalpy at 298.15 K (Hartree): -400.752821
Free energy at 298.15 K (Hartree): -400.793703
Heat capacity at 298.15 K (cal/mol K): 30.185
Atomization energy at 0 K (kcal/mol): -1684.1073991821
Atomization energy at 298.15 K (kcal/mol): -1693.4415955571
Atomization enthalpy at 298.15 K (kcal/mol): -1702.33151556
Atomization free energy at 298.15 K (kcal/mol): -1574.775251094