Molecule SMILES: CC(C#N)C1CC1C#N
Rotational constants A, B, C (GHz): 2.1765, 1.28962, 0.97274
Dipole moment mu (Debye): 6.0919
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.3041
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1246.6087
Zero-point vibrational energy (Hartree): 0.135612
Internal energy at 0 K (Hartree): -380.891669
Internal energy at 298.15 K (Hartree): -380.882541
Enthalpy at 298.15 K (Hartree): -380.881597
Free energy at 298.15 K (Hartree): -380.926166
Heat capacity at 298.15 K (cal/mol K): 32.673
Atomization energy at 0 K (kcal/mol): -1753.485421731
Atomization energy at 298.15 K (kcal/mol): -1762.8673087901
Atomization enthalpy at 298.15 K (kcal/mol): -1772.350224798
Atomization free energy at 298.15 K (kcal/mol): -1638.8884731331