Molecule SMILES: C1C2CC3CC12OC=N3
Rotational constants A, B, C (GHz): 2.67694, 2.22131, 1.66729
Dipole moment mu (Debye): 1.7294
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 863.5513
Zero-point vibrational energy (Hartree): 0.151421
Internal energy at 0 K (Hartree): -401.92961
Internal energy at 298.15 K (Hartree): -401.923371
Enthalpy at 298.15 K (Hartree): -401.922427
Free energy at 298.15 K (Hartree): -401.959709
Heat capacity at 298.15 K (cal/mol K): 27.005
Atomization energy at 0 K (kcal/mol): -1789.2220592811
Atomization energy at 298.15 K (kcal/mol): -1801.3053725851
Atomization enthalpy at 298.15 K (kcal/mol): -1811.381284598
Atomization free energy at 298.15 K (kcal/mol): -1665.231928462