Molecule SMILES: N#CC12CC1OC1CC21
Rotational constants A, B, C (GHz): 3.29136, 1.43874, 1.2535
Dipole moment mu (Debye): 3.4934
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1011.4692
Zero-point vibrational energy (Hartree): 0.125535
Internal energy at 0 K (Hartree): -400.725721
Internal energy at 298.15 K (Hartree): -400.718672
Enthalpy at 298.15 K (Hartree): -400.717728
Free energy at 298.15 K (Hartree): -400.757073
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1661.622496694
Atomization energy at 298.15 K (kcal/mol): -1671.4204222201
Atomization enthalpy at 298.15 K (kcal/mol): -1680.310342223
Atomization free energy at 298.15 K (kcal/mol): -1551.789596424