Molecule SMILES: N#CC12CCC1OC2
Rotational constants A, B, C (GHz): 3.57712, 1.89612, 1.53218
Dipole moment mu (Debye): 3.1355
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 840.2391
Zero-point vibrational energy (Hartree): 0.119938
Internal energy at 0 K (Hartree): -362.641034
Internal energy at 298.15 K (Hartree): -362.634183
Enthalpy at 298.15 K (Hartree): -362.633239
Free energy at 298.15 K (Hartree): -362.67235
Heat capacity at 298.15 K (cal/mol K): 25.461
Atomization energy at 0 K (kcal/mol): -1512.328692959
Atomization energy at 298.15 K (kcal/mol): -1521.3616850141
Atomization enthalpy at 298.15 K (kcal/mol): -1529.659236521
Atomization free energy at 298.15 K (kcal/mol): -1411.60032077