Molecule SMILES: N#CC1CC2(CN2)CO1
Rotational constants A, B, C (GHz): 2.83097, 1.37663, 1.16992
Dipole moment mu (Debye): 4.8494
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1087.1457
Zero-point vibrational energy (Hartree): 0.137296
Internal energy at 0 K (Hartree): -417.989722
Internal energy at 298.15 K (Hartree): -417.981717
Enthalpy at 298.15 K (Hartree): -417.980773
Free energy at 298.15 K (Hartree): -418.023073
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1678.338708945
Atomization energy at 298.15 K (kcal/mol): -1688.4246611021
Atomization enthalpy at 298.15 K (kcal/mol): -1697.90757711
Atomization free energy at 298.15 K (kcal/mol): -1562.7666113611