Molecule SMILES: N#CC1C2C1C1OCC21
Rotational constants A, B, C (GHz): 4.52561, 1.11078, 1.09849
Dipole moment mu (Debye): 4.5182
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1115.9137
Zero-point vibrational energy (Hartree): 0.125705
Internal energy at 0 K (Hartree): -400.694985
Internal energy at 298.15 K (Hartree): -400.688026
Enthalpy at 298.15 K (Hartree): -400.687081
Free energy at 298.15 K (Hartree): -400.726455
Heat capacity at 298.15 K (cal/mol K): 27.227
Atomization energy at 0 K (kcal/mol): -1642.33538007
Atomization energy at 298.15 K (kcal/mol): -1652.189781406
Atomization enthalpy at 298.15 K (kcal/mol): -1661.0790739
Atomization free energy at 298.15 K (kcal/mol): -1532.576525862