Molecule SMILES: CCC1(CC1)OC=NC
Rotational constants A, B, C (GHz): 2.58068, 0.95321, 0.7903
Dipole moment mu (Debye): 2.8247
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1573.5637
Zero-point vibrational energy (Hartree): 0.191415
Internal energy at 0 K (Hartree): -404.336103
Internal energy at 298.15 K (Hartree): -404.325683
Enthalpy at 298.15 K (Hartree): -404.324739
Free energy at 298.15 K (Hartree): -404.37197
Heat capacity at 298.15 K (cal/mol K): 37.779
Atomization energy at 0 K (kcal/mol): -2043.61483539
Atomization energy at 298.15 K (kcal/mol): -2056.6287445411
Atomization enthalpy at 298.15 K (kcal/mol): -2069.076640574
Atomization free energy at 298.15 K (kcal/mol): -1896.502252939