Molecule SMILES: O=C1C2CC2CC11CN1
Rotational constants A, B, C (GHz): 2.77766, 1.68821, 1.28289
Dipole moment mu (Debye): 2.9596
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1012.6181
Zero-point vibrational energy (Hartree): 0.149945
Internal energy at 0 K (Hartree): -401.947297
Internal energy at 298.15 K (Hartree): -401.939954
Enthalpy at 298.15 K (Hartree): -401.93901
Free energy at 298.15 K (Hartree): -401.978992
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1800.3208109641
Atomization energy at 298.15 K (kcal/mol): -1811.7113543321
Atomization enthalpy at 298.15 K (kcal/mol): -1821.787266345
Atomization free energy at 298.15 K (kcal/mol): -1677.332184509