Molecule SMILES: N#CC12CN3CC3C1O2
Rotational constants A, B, C (GHz): 4.41584, 1.30483, 1.17212
Dipole moment mu (Debye): 3.3792
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1022.4651
Zero-point vibrational energy (Hartree): 0.113908
Internal energy at 0 K (Hartree): -416.770281
Internal energy at 298.15 K (Hartree): -416.763379
Enthalpy at 298.15 K (Hartree): -416.762435
Free energy at 298.15 K (Hartree): -416.801556
Heat capacity at 298.15 K (cal/mol K): 26.95
Atomization energy at 0 K (kcal/mol): -1540.98012639
Atomization energy at 298.15 K (kcal/mol): -1549.981115486
Atomization enthalpy at 298.15 K (kcal/mol): -1558.278039484
Atomization free energy at 298.15 K (kcal/mol): -1437.476281894