Molecule SMILES: N#CC1(CN1)C1COC1
Rotational constants A, B, C (GHz): 2.86669, 1.28884, 1.01565
Dipole moment mu (Debye): 2.7142
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1164.6637
Zero-point vibrational energy (Hartree): 0.136772
Internal energy at 0 K (Hartree): -417.962671
Internal energy at 298.15 K (Hartree): -417.95434
Enthalpy at 298.15 K (Hartree): -417.953395
Free energy at 298.15 K (Hartree): -417.996448
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1661.363962986
Atomization energy at 298.15 K (kcal/mol): -1671.245347209
Atomization enthalpy at 298.15 K (kcal/mol): -1680.727635708
Atomization free energy at 298.15 K (kcal/mol): -1546.059184236