Molecule SMILES: N#CCC1CCC2OC12
Rotational constants A, B, C (GHz): 4.02103, 1.03071, 0.89751
Dipole moment mu (Debye): 3.8853
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1275.8662
Zero-point vibrational energy (Hartree): 0.149145
Internal energy at 0 K (Hartree): -401.963513
Internal energy at 298.15 K (Hartree): -401.955553
Enthalpy at 298.15 K (Hartree): -401.954609
Free energy at 298.15 K (Hartree): -401.996617
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1810.496496908
Atomization energy at 298.15 K (kcal/mol): -1821.4998672231
Atomization enthalpy at 298.15 K (kcal/mol): -1831.575779236
Atomization free energy at 298.15 K (kcal/mol): -1688.3920306341