Molecule SMILES: CCCC1CC1(C)C#N
Rotational constants A, B, C (GHz): 3.66254, 0.73295, 0.69308
Dipole moment mu (Debye): 4.4465
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1734.7929
Zero-point vibrational energy (Hartree): 0.19287
Internal energy at 0 K (Hartree): -367.231271
Internal energy at 298.15 K (Hartree): -367.220819
Enthalpy at 298.15 K (Hartree): -367.219875
Free energy at 298.15 K (Hartree): -367.26714
Heat capacity at 298.15 K (cal/mol K): 37.804
Atomization energy at 0 K (kcal/mol): -2114.5076646651
Atomization energy at 298.15 K (kcal/mol): -2127.5021210371
Atomization enthalpy at 298.15 K (kcal/mol): -2139.95001707
Atomization free energy at 298.15 K (kcal/mol): -1967.6523609041