Molecule SMILES: N#CC12OC3CC1C23
Rotational constants A, B, C (GHz): 5.59, 1.74883, 1.59817
Dipole moment mu (Debye): 4.9027
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 783.8643
Zero-point vibrational energy (Hartree): 0.096396
Internal energy at 0 K (Hartree): -361.400343
Internal energy at 298.15 K (Hartree): -361.394437
Enthalpy at 298.15 K (Hartree): -361.393493
Free energy at 298.15 K (Hartree): -361.430305
Heat capacity at 298.15 K (cal/mol K): 23.014
Atomization energy at 0 K (kcal/mol): -1361.635544154
Atomization energy at 298.15 K (kcal/mol): -1369.484426726
Atomization enthalpy at 298.15 K (kcal/mol): -1376.595986223
Atomization free energy at 298.15 K (kcal/mol): -1273.428486551