Molecule SMILES: COC1CC(CC#N)C1
Rotational constants A, B, C (GHz): 5.66696, 0.68231, 0.64456
Dipole moment mu (Debye): 4.611
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1728.0028
Zero-point vibrational energy (Hartree): 0.170238
Internal energy at 0 K (Hartree): -403.147117
Internal energy at 298.15 K (Hartree): -403.137592
Enthalpy at 298.15 K (Hartree): -403.136648
Free energy at 298.15 K (Hartree): -403.182448
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1925.36703943
Atomization energy at 298.15 K (kcal/mol): -1937.165463648
Atomization enthalpy at 298.15 K (kcal/mol): -1948.427367671
Atomization free energy at 298.15 K (kcal/mol): -1791.2890739271