Molecule SMILES: C1NC2C3CC12OC=N3
Rotational constants A, B, C (GHz): 3.07824, 1.87678, 1.70378
Dipole moment mu (Debye): 1.8634
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 861.2949
Zero-point vibrational energy (Hartree): 0.138863
Internal energy at 0 K (Hartree): -417.894892
Internal energy at 298.15 K (Hartree): -417.888538
Enthalpy at 298.15 K (Hartree): -417.887594
Free energy at 298.15 K (Hartree): -417.925181
Heat capacity at 298.15 K (cal/mol K): 26.898
Atomization energy at 0 K (kcal/mol): -1618.8320304751
Atomization energy at 298.15 K (kcal/mol): -1629.953999991
Atomization enthalpy at 298.15 K (kcal/mol): -1639.436915999
Atomization free energy at 298.15 K (kcal/mol): -1501.338500333