Molecule SMILES: N#CC12CC3OC3C1O2
Rotational constants A, B, C (GHz): 4.40765, 1.30808, 1.16584
Dipole moment mu (Debye): 3.8449
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1006.4969
Zero-point vibrational energy (Hartree): 0.101261
Internal energy at 0 K (Hartree): -436.654576
Internal energy at 298.15 K (Hartree): -436.647762
Enthalpy at 298.15 K (Hartree): -436.646818
Free energy at 298.15 K (Hartree): -436.685824
Heat capacity at 298.15 K (cal/mol K): 26.314
Atomization energy at 0 K (kcal/mol): -1480.6451360401
Atomization energy at 298.15 K (kcal/mol): -1488.812793184
Atomization enthalpy at 298.15 K (kcal/mol): -1496.516721177
Atomization free energy at 298.15 K (kcal/mol): -1383.861912934