Molecule SMILES: N#CC12OC1CC21CC1
Rotational constants A, B, C (GHz): 2.37223, 1.73088, 1.20808
Dipole moment mu (Debye): 4.2184
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1035.1527
Zero-point vibrational energy (Hartree): 0.123794
Internal energy at 0 K (Hartree): -400.702577
Internal energy at 298.15 K (Hartree): -400.694898
Enthalpy at 298.15 K (Hartree): -400.693954
Free energy at 298.15 K (Hartree): -400.734792
Heat capacity at 298.15 K (cal/mol K): 29.439
Atomization energy at 0 K (kcal/mol): -1647.099428398
Atomization energy at 298.15 K (kcal/mol): -1656.502023254
Atomization enthalpy at 298.15 K (kcal/mol): -1665.391943257
Atomization free energy at 298.15 K (kcal/mol): -1537.808068395