Molecule SMILES: N#CC1CCOC=N1
Rotational constants A, B, C (GHz): 4.99859, 1.51088, 1.23058
Dipole moment mu (Debye): 4.988
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 923.9941
Zero-point vibrational energy (Hartree): 0.109524
Internal energy at 0 K (Hartree): -378.743541
Internal energy at 298.15 K (Hartree): -378.736766
Enthalpy at 298.15 K (Hartree): -378.735822
Free energy at 298.15 K (Hartree): -378.774832
Heat capacity at 298.15 K (cal/mol K): 24.688
Atomization energy at 0 K (kcal/mol): -1428.048586678
Atomization energy at 298.15 K (kcal/mol): -1436.240089164
Atomization enthalpy at 298.15 K (kcal/mol): -1443.944644666
Atomization free energy at 298.15 K (kcal/mol): -1333.681900731