Molecule SMILES: C1OC2C3CC12OC=N3
Rotational constants A, B, C (GHz): 3.09535, 1.90322, 1.72792
Dipole moment mu (Debye): 2.7818
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 841.2594
Zero-point vibrational energy (Hartree): 0.125939
Internal energy at 0 K (Hartree): -437.769761
Internal energy at 298.15 K (Hartree): -437.763502
Enthalpy at 298.15 K (Hartree): -437.762558
Free energy at 298.15 K (Hartree): -437.800023
Heat capacity at 298.15 K (cal/mol K): 26.114
Atomization energy at 0 K (kcal/mol): -1552.5821402911
Atomization energy at 298.15 K (kcal/mol): -1562.8751704181
Atomization enthalpy at 298.15 K (kcal/mol): -1571.765090421
Atomization free energy at 298.15 K (kcal/mol): -1441.8092315391