Molecule SMILES: OCC12CC1CC2C#N
Rotational constants A, B, C (GHz): 1.99564, 1.64028, 1.10755
Dipole moment mu (Debye): 4.5199
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1137.1654
Zero-point vibrational energy (Hartree): 0.148007
Internal energy at 0 K (Hartree): -401.93018
Internal energy at 298.15 K (Hartree): -401.921576
Enthalpy at 298.15 K (Hartree): -401.920631
Free energy at 298.15 K (Hartree): -401.963819
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1789.5797394111
Atomization energy at 298.15 K (kcal/mol): -1800.1789939301
Atomization enthalpy at 298.15 K (kcal/mol): -1810.254278434
Atomization free energy at 298.15 K (kcal/mol): -1667.810990452