Molecule SMILES: C1C(CO1)C#N
Rotational constants A, B, C (GHz): 10.16978, 2.44557, 2.18948
Dipole moment mu (Debye): 2.742
Isotropic polarizability alpha (Bohr^3): 46.76
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 555.134
Zero-point vibrational energy (Hartree): 0.085731
Internal energy at 0 K (Hartree): -285.276468
Internal energy at 298.15 K (Hartree): -285.270937
Enthalpy at 298.15 K (Hartree): -285.269993
Free energy at 298.15 K (Hartree): -285.305789
Heat capacity at 298.15 K (cal/mol K): 18.623
Atomization energy at 0 K (kcal/mol): -1091.598968675
Atomization energy at 298.15 K (kcal/mol): -1097.904806616
Atomization enthalpy at 298.15 K (kcal/mol): -1103.831629121
Atomization free energy at 298.15 K (kcal/mol): -1021.243914613