Molecule SMILES: CC12CCC1(O)C(=N)N2
Rotational constants A, B, C (GHz): 2.25855, 1.60029, 1.46027
Dipole moment mu (Debye): 2.9721
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1040.5066
Zero-point vibrational energy (Hartree): 0.158624
Internal energy at 0 K (Hartree): -419.194389
Internal energy at 298.15 K (Hartree): -419.185433
Enthalpy at 298.15 K (Hartree): -419.184489
Free energy at 298.15 K (Hartree): -419.227503
Heat capacity at 298.15 K (cal/mol K): 34.368
Atomization energy at 0 K (kcal/mol): -1806.4264735341
Atomization energy at 298.15 K (kcal/mol): -1817.6927701201
Atomization enthalpy at 298.15 K (kcal/mol): -1828.361678138
Atomization free energy at 298.15 K (kcal/mol): -1677.3346945451