Molecule SMILES: OC12CC(C1)C=C2C#N
Rotational constants A, B, C (GHz): 2.98118, 1.52708, 1.19706
Dipole moment mu (Debye): 4.1138
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1027.4301
Zero-point vibrational energy (Hartree): 0.125283
Internal energy at 0 K (Hartree): -400.735269
Internal energy at 298.15 K (Hartree): -400.727784
Enthalpy at 298.15 K (Hartree): -400.72684
Free energy at 298.15 K (Hartree): -400.767114
Heat capacity at 298.15 K (cal/mol K): 29.383
Atomization energy at 0 K (kcal/mol): -1667.6139526261
Atomization energy at 298.15 K (kcal/mol): -1677.1382842281
Atomization enthalpy at 298.15 K (kcal/mol): -1686.028204231
Atomization free energy at 298.15 K (kcal/mol): -1558.0904142931