Molecule SMILES: OC12CC(C1)(C=C2)C#N
Rotational constants A, B, C (GHz): 4.05571, 1.23792, 1.11282
Dipole moment mu (Debye): 4.4702
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1077.0191
Zero-point vibrational energy (Hartree): 0.124607
Internal energy at 0 K (Hartree): -400.727496
Internal energy at 298.15 K (Hartree): -400.72001
Enthalpy at 298.15 K (Hartree): -400.719066
Free energy at 298.15 K (Hartree): -400.75907
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1662.736325169
Atomization energy at 298.15 K (kcal/mol): -1672.260029262
Atomization enthalpy at 298.15 K (kcal/mol): -1681.149949265
Atomization free energy at 298.15 K (kcal/mol): -1553.042731897