Molecule SMILES: N#CC1C2OC1C21CC1
Rotational constants A, B, C (GHz): 5.11453, 1.08811, 1.00674
Dipole moment mu (Debye): 5.2721
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1167.7113
Zero-point vibrational energy (Hartree): 0.123881
Internal energy at 0 K (Hartree): -400.662592
Internal energy at 298.15 K (Hartree): -400.655132
Enthalpy at 298.15 K (Hartree): -400.654188
Free energy at 298.15 K (Hartree): -400.694498
Heat capacity at 298.15 K (cal/mol K): 28.86
Atomization energy at 0 K (kcal/mol): -1622.008481033
Atomization energy at 298.15 K (kcal/mol): -1631.54850036
Atomization enthalpy at 298.15 K (kcal/mol): -1640.438420363
Atomization free energy at 298.15 K (kcal/mol): -1512.523220749