Molecule SMILES: OC12CN(CC1)C2C#C
Rotational constants A, B, C (GHz): 2.46954, 1.63962, 1.35971
Dipole moment mu (Debye): 2.0529
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1014.99
Zero-point vibrational energy (Hartree): 0.14818
Internal energy at 0 K (Hartree): -401.876573
Internal energy at 298.15 K (Hartree): -401.868678
Enthalpy at 298.15 K (Hartree): -401.867734
Free energy at 298.15 K (Hartree): -401.908482
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1755.940864448
Atomization energy at 298.15 K (kcal/mol): -1766.985022848
Atomization enthalpy at 298.15 K (kcal/mol): -1777.060934861
Atomization free energy at 298.15 K (kcal/mol): -1633.086524919