Molecule SMILES: N#CC1CCOC11CC1
Rotational constants A, B, C (GHz): 2.34737, 1.68263, 1.12497
Dipole moment mu (Debye): 3.0014
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1091.8256
Zero-point vibrational energy (Hartree): 0.14866
Internal energy at 0 K (Hartree): -401.953722
Internal energy at 298.15 K (Hartree): -401.945491
Enthalpy at 298.15 K (Hartree): -401.944547
Free energy at 298.15 K (Hartree): -401.987643
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1804.3525562891
Atomization energy at 298.15 K (kcal/mol): -1815.185871665
Atomization enthalpy at 298.15 K (kcal/mol): -1825.261783678
Atomization free energy at 298.15 K (kcal/mol): -1682.760764868