Molecule SMILES: N#CC12CCC1C1OC21
Rotational constants A, B, C (GHz): 2.92034, 1.60483, 1.31139
Dipole moment mu (Debye): 3.1074
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 978.3288
Zero-point vibrational energy (Hartree): 0.125034
Internal energy at 0 K (Hartree): -400.700767
Internal energy at 298.15 K (Hartree): -400.69365
Enthalpy at 298.15 K (Hartree): -400.692706
Free energy at 298.15 K (Hartree): -400.73226
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1645.963637108
Atomization energy at 298.15 K (kcal/mol): -1655.7188920221
Atomization enthalpy at 298.15 K (kcal/mol): -1664.608812025
Atomization free energy at 298.15 K (kcal/mol): -1536.219215607