Molecule SMILES: N#CC1CC11OC2CC12
Rotational constants A, B, C (GHz): 3.48608, 1.24816, 1.12587
Dipole moment mu (Debye): 5.7351
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1102.2865
Zero-point vibrational energy (Hartree): 0.123941
Internal energy at 0 K (Hartree): -400.696941
Internal energy at 298.15 K (Hartree): -400.6894
Enthalpy at 298.15 K (Hartree): -400.688456
Free energy at 298.15 K (Hartree): -400.72915
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -1643.562787674
Atomization energy at 298.15 K (kcal/mol): -1653.051978772
Atomization enthalpy at 298.15 K (kcal/mol): -1661.941898775
Atomization free energy at 298.15 K (kcal/mol): -1534.267662617