Molecule SMILES: N#CC1CCC2CC1O2
Rotational constants A, B, C (GHz): 3.03429, 1.46437, 1.30507
Dipole moment mu (Debye): 5.3616
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1025.9083
Zero-point vibrational energy (Hartree): 0.150696
Internal energy at 0 K (Hartree): -401.956385
Internal energy at 298.15 K (Hartree): -401.949121
Enthalpy at 298.15 K (Hartree): -401.948176
Free energy at 298.15 K (Hartree): -401.988135
Heat capacity at 298.15 K (cal/mol K): 28.671
Atomization energy at 0 K (kcal/mol): -1806.023612756
Atomization energy at 298.15 K (kcal/mol): -1817.4637293351
Atomization enthalpy at 298.15 K (kcal/mol): -1827.539013839
Atomization free energy at 298.15 K (kcal/mol): -1683.069499296