Molecule SMILES: CC1(C)CC11CN=CO1
Rotational constants A, B, C (GHz): 3.03313, 1.34524, 1.15366
Dipole moment mu (Debye): 1.8633
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1146.9701
Zero-point vibrational energy (Hartree): 0.170463
Internal energy at 0 K (Hartree): -403.157004
Internal energy at 298.15 K (Hartree): -403.148169
Enthalpy at 298.15 K (Hartree): -403.147224
Free energy at 298.15 K (Hartree): -403.190345
Heat capacity at 298.15 K (cal/mol K): 33.567
Atomization energy at 0 K (kcal/mol): -1931.571220913
Atomization energy at 298.15 K (kcal/mol): -1943.8026263411
Atomization enthalpy at 298.15 K (kcal/mol): -1955.063902855
Atomization free energy at 298.15 K (kcal/mol): -1796.2445125001