Molecule SMILES: CC12OC3C1CC23C#N
Rotational constants A, B, C (GHz): 2.56559, 1.58374, 1.42647
Dipole moment mu (Debye): 4.4522
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 986.0365
Zero-point vibrational energy (Hartree): 0.123494
Internal energy at 0 K (Hartree): -400.678934
Internal energy at 298.15 K (Hartree): -400.671305
Enthalpy at 298.15 K (Hartree): -400.670361
Free energy at 298.15 K (Hartree): -400.710923
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1632.2632331111
Atomization energy at 298.15 K (kcal/mol): -1641.6972034171
Atomization enthalpy at 298.15 K (kcal/mol): -1650.58712342
Atomization free energy at 298.15 K (kcal/mol): -1522.830056074