Molecule SMILES: COCC(C)NCC#N
Rotational constants A, B, C (GHz): 2.76504, 0.75059, 0.6374
Dipole moment mu (Debye): 4.8348
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1782.3419
Zero-point vibrational energy (Hartree): 0.180943
Internal energy at 0 K (Hartree): -420.397599
Internal energy at 298.15 K (Hartree): -420.386812
Enthalpy at 298.15 K (Hartree): -420.385868
Free energy at 298.15 K (Hartree): -420.43449
Heat capacity at 298.15 K (cal/mol K): 37.413
Atomization energy at 0 K (kcal/mol): -1933.5999575101
Atomization energy at 298.15 K (kcal/mol): -1945.494390605
Atomization enthalpy at 298.15 K (kcal/mol): -1957.349290633
Atomization free energy at 298.15 K (kcal/mol): -1793.5073182421