Molecule SMILES: N#CC1COC2(CC2)C1
Rotational constants A, B, C (GHz): 3.96129, 1.04404, 0.95174
Dipole moment mu (Debye): 3.1398
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1254.9752
Zero-point vibrational energy (Hartree): 0.148702
Internal energy at 0 K (Hartree): -401.953955
Internal energy at 298.15 K (Hartree): -401.945853
Enthalpy at 298.15 K (Hartree): -401.944909
Free energy at 298.15 K (Hartree): -401.987862
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1804.498765886
Atomization energy at 298.15 K (kcal/mol): -1815.413029923
Atomization enthalpy at 298.15 K (kcal/mol): -1825.488941936
Atomization free energy at 298.15 K (kcal/mol): -1682.898189339