Molecule SMILES: N#CC12CC3C(C1)OC23
Rotational constants A, B, C (GHz): 3.48352, 1.48361, 1.37675
Dipole moment mu (Debye): 4.4721
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 955.8721
Zero-point vibrational energy (Hartree): 0.12682
Internal energy at 0 K (Hartree): -400.722081
Internal energy at 298.15 K (Hartree): -400.715623
Enthalpy at 298.15 K (Hartree): -400.714679
Free energy at 298.15 K (Hartree): -400.752867
Heat capacity at 298.15 K (cal/mol K): 26.349
Atomization energy at 0 K (kcal/mol): -1659.338363934
Atomization energy at 298.15 K (kcal/mol): -1669.5071472791
Atomization enthalpy at 298.15 K (kcal/mol): -1678.397067282
Atomization free energy at 298.15 K (kcal/mol): -1549.15029357