Molecule SMILES: COC1(CC1)CCC#N
Rotational constants A, B, C (GHz): 2.88258, 0.89793, 0.76885
Dipole moment mu (Debye): 4.1332
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1513.7259
Zero-point vibrational energy (Hartree): 0.169285
Internal energy at 0 K (Hartree): -403.143253
Internal energy at 298.15 K (Hartree): -403.133381
Enthalpy at 298.15 K (Hartree): -403.132437
Free energy at 298.15 K (Hartree): -403.17876
Heat capacity at 298.15 K (cal/mol K): 35.534
Atomization energy at 0 K (kcal/mol): -1922.9423446541
Atomization energy at 298.15 K (kcal/mol): -1934.5230232491
Atomization enthalpy at 298.15 K (kcal/mol): -1945.784927272
Atomization free energy at 298.15 K (kcal/mol): -1788.9748207351