Molecule SMILES: OC1C2C=CC1C21CN1
Rotational constants A, B, C (GHz): 3.2673, 1.51706, 1.31396
Dipole moment mu (Debye): 1.3139
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1005.3708
Zero-point vibrational energy (Hartree): 0.149151
Internal energy at 0 K (Hartree): -401.878101
Internal energy at 298.15 K (Hartree): -401.870944
Enthalpy at 298.15 K (Hartree): -401.87
Free energy at 298.15 K (Hartree): -401.909206
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1756.8996982001
Atomization energy at 298.15 K (kcal/mol): -1768.406958242
Atomization enthalpy at 298.15 K (kcal/mol): -1778.482870255
Atomization free energy at 298.15 K (kcal/mol): -1633.540841435