Molecule SMILES: N#CC12CC3CC1OC23
Rotational constants A, B, C (GHz): 3.35916, 1.58786, 1.36759
Dipole moment mu (Debye): 4.4752
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 947.5176
Zero-point vibrational energy (Hartree): 0.126873
Internal energy at 0 K (Hartree): -400.721089
Internal energy at 298.15 K (Hartree): -400.714627
Enthalpy at 298.15 K (Hartree): -400.713682
Free energy at 298.15 K (Hartree): -400.751889
Heat capacity at 298.15 K (cal/mol K): 26.296
Atomization energy at 0 K (kcal/mol): -1658.715875006
Atomization energy at 298.15 K (kcal/mol): -1668.8821483151
Atomization enthalpy at 298.15 K (kcal/mol): -1677.771440809
Atomization free energy at 298.15 K (kcal/mol): -1548.536589768