Molecule SMILES: N#CC1C2CC1O2
Rotational constants A, B, C (GHz): 7.42468, 2.04823, 1.93847
Dipole moment mu (Debye): 2.2163
Isotropic polarizability alpha (Bohr^3): 54.54
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 649.7046
Zero-point vibrational energy (Hartree): 0.090789
Internal energy at 0 K (Hartree): -323.312767
Internal energy at 298.15 K (Hartree): -323.307253
Enthalpy at 298.15 K (Hartree): -323.306309
Free energy at 298.15 K (Hartree): -323.34206
Heat capacity at 298.15 K (cal/mol K): 20.65
Atomization energy at 0 K (kcal/mol): -1210.528866918
Atomization energy at 298.15 K (kcal/mol): -1217.734552765
Atomization enthalpy at 298.15 K (kcal/mol): -1224.253743766
Atomization free energy at 298.15 K (kcal/mol): -1131.029124199