Molecule SMILES: CC12CC3C1OC23C#N
Rotational constants A, B, C (GHz): 2.54193, 1.57942, 1.46374
Dipole moment mu (Debye): 4.6127
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 981.8393
Zero-point vibrational energy (Hartree): 0.123498
Internal energy at 0 K (Hartree): -400.672287
Internal energy at 298.15 K (Hartree): -400.664694
Enthalpy at 298.15 K (Hartree): -400.66375
Free energy at 298.15 K (Hartree): -400.704215
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1628.092180788
Atomization energy at 298.15 K (kcal/mol): -1637.5487414181
Atomization enthalpy at 298.15 K (kcal/mol): -1646.438661421
Atomization free energy at 298.15 K (kcal/mol): -1518.620725702