Molecule SMILES: CC1C(O)C11CC(=N)O1
Rotational constants A, B, C (GHz): 3.26305, 1.09311, 1.01515
Dipole moment mu (Debye): 3.8456
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1241.8903
Zero-point vibrational energy (Hartree): 0.146032
Internal energy at 0 K (Hartree): -439.062808
Internal energy at 298.15 K (Hartree): -439.053893
Enthalpy at 298.15 K (Hartree): -439.052949
Free energy at 298.15 K (Hartree): -439.096374
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1736.1291503001
Atomization energy at 298.15 K (kcal/mol): -1746.5326220111
Atomization enthalpy at 298.15 K (kcal/mol): -1756.608534024
Atomization free energy at 298.15 K (kcal/mol): -1614.0585695121