Molecule SMILES: N#CC12CN1CC21CO1
Rotational constants A, B, C (GHz): 2.37526, 1.77946, 1.22451
Dipole moment mu (Debye): 5.4196
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1007.0238
Zero-point vibrational energy (Hartree): 0.112459
Internal energy at 0 K (Hartree): -416.741031
Internal energy at 298.15 K (Hartree): -416.733556
Enthalpy at 298.15 K (Hartree): -416.732612
Free energy at 298.15 K (Hartree): -416.773081
Heat capacity at 298.15 K (cal/mol K): 28.309
Atomization energy at 0 K (kcal/mol): -1522.62548814
Atomization energy at 298.15 K (kcal/mol): -1531.2669145791
Atomization enthalpy at 298.15 K (kcal/mol): -1539.563838577
Atomization free energy at 298.15 K (kcal/mol): -1419.607963119