Molecule SMILES: N#CC12CC(C1)OC2
Rotational constants A, B, C (GHz): 4.68728, 1.69811, 1.55631
Dipole moment mu (Debye): 3.0254
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 826.2663
Zero-point vibrational energy (Hartree): 0.121199
Internal energy at 0 K (Hartree): -362.653781
Internal energy at 298.15 K (Hartree): -362.647538
Enthalpy at 298.15 K (Hartree): -362.646593
Free energy at 298.15 K (Hartree): -362.684053
Heat capacity at 298.15 K (cal/mol K): 24.597
Atomization energy at 0 K (kcal/mol): -1520.327550182
Atomization energy at 298.15 K (kcal/mol): -1529.742067709
Atomization enthalpy at 298.15 K (kcal/mol): -1538.038991707
Atomization free energy at 298.15 K (kcal/mol): -1418.944058597