Molecule SMILES: O=C1CC2(CC2)C11CN1
Rotational constants A, B, C (GHz): 2.48366, 1.61965, 1.16478
Dipole moment mu (Debye): 1.8876
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1085.363
Zero-point vibrational energy (Hartree): 0.147194
Internal energy at 0 K (Hartree): -401.913393
Internal energy at 298.15 K (Hartree): -401.905246
Enthalpy at 298.15 K (Hartree): -401.904302
Free energy at 298.15 K (Hartree): -401.946219
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1779.0457458281
Atomization energy at 298.15 K (kcal/mol): -1789.9317719601
Atomization enthalpy at 298.15 K (kcal/mol): -1800.007683973
Atomization free energy at 298.15 K (kcal/mol): -1656.766832052