Molecule SMILES: CC12OC1CC2C#N
Rotational constants A, B, C (GHz): 3.27238, 1.86289, 1.4987
Dipole moment mu (Debye): 5.1668
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 872.0087
Zero-point vibrational energy (Hartree): 0.118201
Internal energy at 0 K (Hartree): -362.645282
Internal energy at 298.15 K (Hartree): -362.637884
Enthalpy at 298.15 K (Hartree): -362.636939
Free energy at 298.15 K (Hartree): -362.676934
Heat capacity at 298.15 K (cal/mol K): 27.298
Atomization energy at 0 K (kcal/mol): -1514.9943511911
Atomization energy at 298.15 K (kcal/mol): -1523.684095823
Atomization enthalpy at 298.15 K (kcal/mol): -1531.981019821
Atomization free energy at 298.15 K (kcal/mol): -1414.476822026