Molecule SMILES: CC1(C)CC1(C)CC#N
Rotational constants A, B, C (GHz): 3.0392, 1.03646, 0.90431
Dipole moment mu (Debye): 4.2059
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1382.3753
Zero-point vibrational energy (Hartree): 0.191911
Internal energy at 0 K (Hartree): -367.229133
Internal energy at 298.15 K (Hartree): -367.218655
Enthalpy at 298.15 K (Hartree): -367.21771
Free energy at 298.15 K (Hartree): -367.264349
Heat capacity at 298.15 K (cal/mol K): 38.834
Atomization energy at 0 K (kcal/mol): -2113.1660504231
Atomization energy at 298.15 K (kcal/mol): -2126.1441915611
Atomization enthalpy at 298.15 K (kcal/mol): -2138.591460085
Atomization free energy at 298.15 K (kcal/mol): -1965.9009832851