Molecule SMILES: N#CC12C3C1C1OC3C21
Rotational constants A, B, C (GHz): 5.28263, 1.28476, 1.28039
Dipole moment mu (Debye): 2.854
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 960.457
Zero-point vibrational energy (Hartree): 0.102649
Internal energy at 0 K (Hartree): -399.476817
Internal energy at 298.15 K (Hartree): -399.470759
Enthalpy at 298.15 K (Hartree): -399.469814
Free energy at 298.15 K (Hartree): -399.507317
Heat capacity at 298.15 K (cal/mol K): 24.432
Atomization energy at 0 K (kcal/mol): -1505.775616472
Atomization energy at 298.15 K (kcal/mol): -1514.418297929
Atomization enthalpy at 298.15 K (kcal/mol): -1522.121598413
Atomization free energy at 298.15 K (kcal/mol): -1408.779040306