Molecule SMILES: CCC(C)(C)CC#N
Rotational constants A, B, C (GHz): 4.16035, 1.12148, 1.11321
Dipole moment mu (Debye): 4.0448
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.312
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 1187.0902
Zero-point vibrational energy (Hartree): 0.186983
Internal energy at 0 K (Hartree): -329.160352
Internal energy at 298.15 K (Hartree): -329.150597
Enthalpy at 298.15 K (Hartree): -329.149653
Free energy at 298.15 K (Hartree): -329.194338
Heat capacity at 298.15 K (cal/mol K): 35.991
Atomization energy at 0 K (kcal/mol): -1973.853404842
Atomization energy at 298.15 K (kcal/mol): -1986.3960547341
Atomization enthalpy at 298.15 K (kcal/mol): -1998.251582271
Atomization free energy at 298.15 K (kcal/mol): -1834.9436200391