Molecule SMILES: CC12CCC(O1)C(=N)O2
Rotational constants A, B, C (GHz): 2.75568, 1.75474, 1.40982
Dipole moment mu (Debye): 2.8481
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 979.0027
Zero-point vibrational energy (Hartree): 0.149424
Internal energy at 0 K (Hartree): -439.122529
Internal energy at 298.15 K (Hartree): -439.115135
Enthalpy at 298.15 K (Hartree): -439.114191
Free energy at 298.15 K (Hartree): -439.154038
Heat capacity at 298.15 K (cal/mol K): 29.712
Atomization energy at 0 K (kcal/mol): -1773.6046152891
Atomization energy at 298.15 K (kcal/mol): -1784.962528189
Atomization enthalpy at 298.15 K (kcal/mol): -1795.0384402021
Atomization free energy at 298.15 K (kcal/mol): -1650.2432484881