Molecule SMILES: CC1C(C#N)C1C1CO1
Rotational constants A, B, C (GHz): 2.008, 1.70054, 1.2671
Dipole moment mu (Debye): 5.0218
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1079.8279
Zero-point vibrational energy (Hartree): 0.147097
Internal energy at 0 K (Hartree): -401.926242
Internal energy at 298.15 K (Hartree): -401.917397
Enthalpy at 298.15 K (Hartree): -401.916453
Free energy at 298.15 K (Hartree): -401.959967
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1787.108608969
Atomization energy at 298.15 K (kcal/mol): -1797.5566338191
Atomization enthalpy at 298.15 K (kcal/mol): -1807.632545832
Atomization free energy at 298.15 K (kcal/mol): -1665.393825784