Molecule SMILES: CC1CC1(C)CCC#N
Rotational constants A, B, C (GHz): 4.12956, 0.71245, 0.67994
Dipole moment mu (Debye): 4.3905
Isotropic polarizability alpha (Bohr^3): 87.81
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1721.4641
Zero-point vibrational energy (Hartree): 0.192718
Internal energy at 0 K (Hartree): -367.229149
Internal energy at 298.15 K (Hartree): -367.218759
Enthalpy at 298.15 K (Hartree): -367.217815
Free energy at 298.15 K (Hartree): -367.264885
Heat capacity at 298.15 K (cal/mol K): 37.847
Atomization energy at 0 K (kcal/mol): -2113.1760905671
Atomization energy at 298.15 K (kcal/mol): -2126.2094524971
Atomization enthalpy at 298.15 K (kcal/mol): -2138.65734853
Atomization free energy at 298.15 K (kcal/mol): -1966.2373281091