Molecule SMILES: CC1(C#N)C2C3OC2C13
Rotational constants A, B, C (GHz): 3.4181, 1.46613, 1.18114
Dipole moment mu (Debye): 3.293
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1024.0291
Zero-point vibrational energy (Hartree): 0.123521
Internal energy at 0 K (Hartree): -400.665673
Internal energy at 298.15 K (Hartree): -400.65825
Enthalpy at 298.15 K (Hartree): -400.657306
Free energy at 298.15 K (Hartree): -400.697424
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1623.9418362621
Atomization energy at 298.15 K (kcal/mol): -1633.5050734221
Atomization enthalpy at 298.15 K (kcal/mol): -1642.394993425
Atomization free energy at 298.15 K (kcal/mol): -1514.359312083