Molecule SMILES: N#CC1C2CCCOC12
Rotational constants A, B, C (GHz): 2.40536, 1.50102, 1.4718
Dipole moment mu (Debye): 4.1175
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1018.2952
Zero-point vibrational energy (Hartree): 0.150267
Internal energy at 0 K (Hartree): -401.952697
Internal energy at 298.15 K (Hartree): -401.945038
Enthalpy at 298.15 K (Hartree): -401.944094
Free energy at 298.15 K (Hartree): -401.984936
Heat capacity at 298.15 K (cal/mol K): 29.607
Atomization energy at 0 K (kcal/mol): -1803.709359564
Atomization energy at 298.15 K (kcal/mol): -1814.9016100881
Atomization enthalpy at 298.15 K (kcal/mol): -1824.977522101
Atomization free energy at 298.15 K (kcal/mol): -1681.062098005