Molecule SMILES: N#CC12COC3C1CC23
Rotational constants A, B, C (GHz): 3.05864, 1.74293, 1.28981
Dipole moment mu (Debye): 3.0292
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 953.3404
Zero-point vibrational energy (Hartree): 0.126627
Internal energy at 0 K (Hartree): -400.717058
Internal energy at 298.15 K (Hartree): -400.710425
Enthalpy at 298.15 K (Hartree): -400.709481
Free energy at 298.15 K (Hartree): -400.748018
Heat capacity at 298.15 K (cal/mol K): 26.564
Atomization energy at 0 K (kcal/mol): -1656.186386227
Atomization energy at 298.15 K (kcal/mol): -1666.245355497
Atomization enthalpy at 298.15 K (kcal/mol): -1675.1352755
Atomization free energy at 298.15 K (kcal/mol): -1546.107502429