Molecule SMILES: COC1(CC#N)CC1C
Rotational constants A, B, C (GHz): 2.76025, 1.14749, 0.94025
Dipole moment mu (Debye): 4.6575
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1309.7724
Zero-point vibrational energy (Hartree): 0.168728
Internal energy at 0 K (Hartree): -403.142179
Internal energy at 298.15 K (Hartree): -403.132145
Enthalpy at 298.15 K (Hartree): -403.131201
Free energy at 298.15 K (Hartree): -403.17733
Heat capacity at 298.15 K (cal/mol K): 36.229
Atomization energy at 0 K (kcal/mol): -1922.2683999881
Atomization energy at 298.15 K (kcal/mol): -1933.747422125
Atomization enthalpy at 298.15 K (kcal/mol): -1945.009326148
Atomization free energy at 298.15 K (kcal/mol): -1788.0774828651