Molecule SMILES: CC1OC2CC1C21CN1
Rotational constants A, B, C (GHz): 2.56216, 1.75483, 1.38172
Dipole moment mu (Debye): 1.6889
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1020.9936
Zero-point vibrational energy (Hartree): 0.172546
Internal energy at 0 K (Hartree): -403.09771
Internal energy at 298.15 K (Hartree): -403.090074
Enthalpy at 298.15 K (Hartree): -403.08913
Free energy at 298.15 K (Hartree): -403.129334
Heat capacity at 298.15 K (cal/mol K): 31.154
Atomization energy at 0 K (kcal/mol): -1894.3637022671
Atomization energy at 298.15 K (kcal/mol): -1907.3474909861
Atomization enthalpy at 298.15 K (kcal/mol): -1918.609395009
Atomization free energy at 298.15 K (kcal/mol): -1757.959560901