Molecule SMILES: COC1CC1(C)CC#N
Rotational constants A, B, C (GHz): 3.91312, 0.85208, 0.82883
Dipole moment mu (Debye): 4.1835
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1456.3422
Zero-point vibrational energy (Hartree): 0.168658
Internal energy at 0 K (Hartree): -403.14292
Internal energy at 298.15 K (Hartree): -403.13283
Enthalpy at 298.15 K (Hartree): -403.131885
Free energy at 298.15 K (Hartree): -403.17825
Heat capacity at 298.15 K (cal/mol K): 36.159
Atomization energy at 0 K (kcal/mol): -1922.7333841571
Atomization energy at 298.15 K (kcal/mol): -1934.1772657901
Atomization enthalpy at 298.15 K (kcal/mol): -1945.438542304
Atomization free energy at 298.15 K (kcal/mol): -1788.654791145