Molecule SMILES: CCC1(C)CC1C#N
Rotational constants A, B, C (GHz): 3.02394, 1.47524, 1.19803
Dipole moment mu (Debye): 4.3165
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1081.2152
Zero-point vibrational energy (Hartree): 0.164488
Internal energy at 0 K (Hartree): -327.944318
Internal energy at 298.15 K (Hartree): -327.935367
Enthalpy at 298.15 K (Hartree): -327.934423
Free energy at 298.15 K (Hartree): -327.977669
Heat capacity at 298.15 K (cal/mol K): 32.848
Atomization energy at 0 K (kcal/mol): -1838.6327454501
Atomization energy at 298.15 K (kcal/mol): -1849.9028070901
Atomization enthalpy at 298.15 K (kcal/mol): -1860.572342617
Atomization free energy at 298.15 K (kcal/mol): -1712.6954542041