Molecule SMILES: N#CC12CC(O1)C21CN1
Rotational constants A, B, C (GHz): 2.48297, 1.6686, 1.27904
Dipole moment mu (Debye): 2.9545
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 997.0629
Zero-point vibrational energy (Hartree): 0.112536
Internal energy at 0 K (Hartree): -416.705267
Internal energy at 298.15 K (Hartree): -416.697912
Enthalpy at 298.15 K (Hartree): -416.696968
Free energy at 298.15 K (Hartree): -416.737115
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1500.183256264
Atomization energy at 298.15 K (kcal/mol): -1508.899983783
Atomization enthalpy at 298.15 K (kcal/mol): -1517.196907781
Atomization free energy at 298.15 K (kcal/mol): -1397.038974425