Molecule SMILES: N#CC12CC(N1)C21CO1
Rotational constants A, B, C (GHz): 2.52032, 1.64934, 1.27475
Dipole moment mu (Debye): 3.9719
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 997.9452
Zero-point vibrational energy (Hartree): 0.113094
Internal energy at 0 K (Hartree): -416.712632
Internal energy at 298.15 K (Hartree): -416.7054
Enthalpy at 298.15 K (Hartree): -416.704456
Free energy at 298.15 K (Hartree): -416.744357
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1504.804860049
Atomization energy at 298.15 K (kcal/mol): -1513.598771175
Atomization enthalpy at 298.15 K (kcal/mol): -1521.895695173
Atomization free energy at 298.15 K (kcal/mol): -1401.583394603