Molecule SMILES: CC(C)C#N
Rotational constants A, B, C (GHz): 7.90009, 3.95466, 2.88643
Dipole moment mu (Debye): 3.9512
Isotropic polarizability alpha (Bohr^3): 46.23
HOMO energy (Hartree): -0.318
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.3545
Electronic spatial extent r2 (Bohr^2): 460.694
Zero-point vibrational energy (Hartree): 0.102281
Internal energy at 0 K (Hartree): -211.295796
Internal energy at 298.15 K (Hartree): -211.289821
Enthalpy at 298.15 K (Hartree): -211.288877
Free energy at 298.15 K (Hartree): -211.324525
Heat capacity at 298.15 K (cal/mol K): 20.467
Atomization energy at 0 K (kcal/mol): -1143.908746424
Atomization energy at 298.15 K (kcal/mol): -1150.824523113
Atomization enthalpy at 298.15 K (kcal/mol): -1157.344969132
Atomization free energy at 298.15 K (kcal/mol): -1069.194387339