Molecule SMILES: CC1C(CCO)C2CN12
Rotational constants A, B, C (GHz): 3.0825, 0.95757, 0.84537
Dipole moment mu (Debye): 1.88
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1442.6124
Zero-point vibrational energy (Hartree): 0.193935
Internal energy at 0 K (Hartree): -404.29485
Internal energy at 298.15 K (Hartree): -404.285292
Enthalpy at 298.15 K (Hartree): -404.284348
Free energy at 298.15 K (Hartree): -404.329507
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -2017.7282066131
Atomization energy at 298.15 K (kcal/mol): -2031.2830285221
Atomization enthalpy at 298.15 K (kcal/mol): -2043.730924555
Atomization free energy at 298.15 K (kcal/mol): -1869.856338272