Molecule SMILES: OCC1C2CC2C1C#N
Rotational constants A, B, C (GHz): 2.2097, 1.64493, 1.13964
Dipole moment mu (Debye): 4.0621
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1098.6596
Zero-point vibrational energy (Hartree): 0.148439
Internal energy at 0 K (Hartree): -401.927298
Internal energy at 298.15 K (Hartree): -401.918916
Enthalpy at 298.15 K (Hartree): -401.917972
Free energy at 298.15 K (Hartree): -401.960396
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1787.7712584731
Atomization energy at 298.15 K (kcal/mol): -1798.5098199901
Atomization enthalpy at 298.15 K (kcal/mol): -1808.585732003
Atomization free energy at 298.15 K (kcal/mol): -1665.663027145