Molecule SMILES: N#CC12COC1C1CN21
Rotational constants A, B, C (GHz): 2.98304, 1.65087, 1.3292
Dipole moment mu (Debye): 3.6907
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 950.9256
Zero-point vibrational energy (Hartree): 0.113507
Internal energy at 0 K (Hartree): -416.728522
Internal energy at 298.15 K (Hartree): -416.721635
Enthalpy at 298.15 K (Hartree): -416.720691
Free energy at 298.15 K (Hartree): -416.75976
Heat capacity at 298.15 K (cal/mol K): 26.957
Atomization energy at 0 K (kcal/mol): -1514.775978059
Atomization energy at 298.15 K (kcal/mol): -1523.78637979
Atomization enthalpy at 298.15 K (kcal/mol): -1532.083303788
Atomization free energy at 298.15 K (kcal/mol): -1411.24891573